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

• ChemBase编号: 841293
• 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)NCCc1nccnc1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCc1cnccn1
• InChI: InChI=1S/C20H17ClN6O/c1-27-18(15-4-2-3-5-16(15)21)26-17-10-13(11-25-19(17)27)20(28)24-7-6-14-12-22-8-9-23-14/h2-5,8-12H,6-7H2,1H3,(H,24,28)
• InChIKey: MLXWIGIWTSYCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9436517
• LogD (pH = 7.4): 1.9437131
• Log P: 1.9437139
• 摩尔折射率: 116.0184 cm^3
• 极化性: 41.31838 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.22
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5