3,5,6-trimethyl-N-(N-methylcarbamimidoyl)pyrazine-2-carboxamide

ID: ALA4159351

PubChem CID: 25216893

Max Phase: Preclinical

Molecular Formula: C10H15N5O

Molecular Weight: 221.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=N)NC(=O)c1nc(C)c(C)nc1C

Standard InChI:  InChI=1S/C10H15N5O/c1-5-6(2)14-8(7(3)13-5)9(16)15-10(11)12-4/h1-4H3,(H3,11,12,15,16)

Standard InChI Key:  PPGAXFUMDSHFHZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6194   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182  -10.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263  -10.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -9.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -8.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -8.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -8.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102  -10.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443  -10.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456  -11.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513  -10.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597  -10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668  -10.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610  -11.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751  -10.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  2  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4159351

   3,5,6-trimethyl-N-(N'-methylcarbamimidoyl)pyrazine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.26

Molecular Weight (Monoisotopic): 221.1277

AlogP: 0.29

#Rotatable Bonds: 1

Polar Surface Area: 90.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: 7.78

CX LogP: -0.83

CX LogD: -1.35

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: -0.07

References

1. Zou J, Gao P, Hao X, Xu H, Zhan P, Liu X..  (2018)  Recent progress in the structural modification and pharmacological activities of ligustrazine derivatives.,  147  [PMID:29432947] [10.1016/j.ejmech.2018.01.097]

Source

Source(1):

• Scientific Literature