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

• ChemBase编号: 442828
• 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)NCc1ncccc1C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1ncccc1C
• InChI: InChI=1S/C21H18ClN5O/c1-13-6-5-9-23-18(13)12-25-21(28)14-10-17-20(24-11-14)27(2)19(26-17)15-7-3-4-8-16(15)22/h3-11H,12H2,1-2H3,(H,25,28)
• InChIKey: IMDGLBSNIGGQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3798265
• LogD (pH = 7.4): 3.437011
• Log P: 3.437795
• 摩尔折射率: 118.5171 cm^3
• 极化性: 42.13044 Å^3
• 极化表面积: 72.7 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: 2.81
• LOG S: -3.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4