N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 537434
• Molecular Formular: C16H18N8O
• Molecular Mass: 338.36712
• Monoisotopic Mass: 338.16035724
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H18N8O/c1-10-20-15(22-23(10)2)21-16(25)24-8-6-11-13(19-9-18-11)14(24)12-5-3-4-7-17-12/h3-5,7,9,14H,6,8H2,1-2H3,(H,18,19)(H,21,22,25)
• InChIKey: HEHINMFOPSWKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-pyridin-2-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxam

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.493917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30917048
• LogD (pH = 7.4): 0.24439119
• Log P: 0.26389897
• Molar Refractivity: 103.7108 cm^3
• Polarizability: 33.906315 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -0.87
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2