N-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 717867
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)Nc1c(c(c2c(c1)[nH]cn2)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1cc2[nH]cnc2c(c1C)C
• InChI: InChI=1S/C18H21N7O/c1-12-13(2)17-15(21-11-22-17)9-14(12)23-18(26)25-7-5-24(6-8-25)16-10-19-3-4-20-16/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: XWCIFNPYALPWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide
• Synonyms: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-4-pyrazin-2-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.596731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78096217
• LogD (pH = 7.4): 1.4771038
• Log P: 1.5352162
• Molar Refractivity: 100.9323 cm^3
• Polarizability: 37.92207 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.36
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 2