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

• ChemBase编号: 691340
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1ncc[nH]1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)Cc1ncc[nH]1
• InChI: InChI=1S/C19H17ClN6O/c1-25(11-16-21-7-8-22-16)19(27)12-9-15-18(23-10-12)26(2)17(24-15)13-5-3-4-6-14(13)20/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: CGLGWBBCUWPLEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6071005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6086389
• LogD (pH = 7.4): 2.214238
• Log P: 2.2389467
• 摩尔折射率: 113.3335 cm^3
• 极化性: 39.92693 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.15
• LOG S: -3.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4