2-(2-chlorophenyl)-N,3-dimethyl-N-(pyrimidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 710220
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1ncncc1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N(Cc1ccncn1)C
• InChI: InChI=1S/C20H17ClN6O/c1-26(11-14-7-8-22-12-24-14)20(28)13-9-17-19(23-10-13)27(2)18(25-17)15-5-3-4-6-16(15)21/h3-10,12H,11H2,1-2H3
• InChIKey: PJQMWWGWGCKREK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.442131
• LogD (pH = 7.4): 2.4422107
• Log P: 2.4422116
• 摩尔折射率: 117.1938 cm^3
• 极化性: 41.320293 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -3.39
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4