2-(2-chlorophenyl)-3-methyl-N-[2-(pyridin-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 528374
• 分子式: C21H18ClN5O
• 平均质量: 391.85352
• 单一同位素质量: 391.1199879
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCc1ccncc1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCc1ccncc1
• InChI: InChI=1S/C21H18ClN5O/c1-27-19(16-4-2-3-5-17(16)22)26-18-12-15(13-25-20(18)27)21(28)24-11-8-14-6-9-23-10-7-14/h2-7,9-10,12-13H,8,11H2,1H3,(H,24,28)
• InChIKey: ZLLXAFLEDJZQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[2-(pyridin-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[2-(pyridin-4-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-(2-pyridin-4-ylethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0152102
• LogD (pH = 7.4): 3.1298258
• Log P: 3.131563
• 摩尔折射率: 118.7531 cm^3
• 极化性: 42.20793 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5