2-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 314609
• 分子式: C18H15ClN6O
• 平均质量: 366.8043
• 单一同位素质量: 366.09958681
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1ncc[nH]1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1ncc[nH]1
• InChI: InChI=1S/C18H15ClN6O/c1-25-16(12-4-2-3-5-13(12)19)24-14-8-11(9-22-17(14)25)18(26)23-10-15-20-6-7-21-15/h2-9H,10H2,1H3,(H,20,21)(H,23,26)
• InChIKey: AJUOVMVNRIIGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3819178
• LogD (pH = 7.4): 1.9902468
• Log P: 2.0152705
• 摩尔折射率: 108.4368 cm^3
• 极化性: 38.088276 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4