2-(2-chlorophenyl)-3-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 395496
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCN1CCCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCN1CCCC1
• InChI: InChI=1S/C20H22ClN5O/c1-25-18(15-6-2-3-7-16(15)21)24-17-12-14(13-23-19(17)25)20(27)22-8-11-26-9-4-5-10-26/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,27)
• InChIKey: HGDMJXDLAFXVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-(2-pyrrolidin-1-ylethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10356549
• LogD (pH = 7.4): 1.8776064
• Log P: 2.7605429
• 摩尔折射率: 117.1025 cm^3
• 极化性: 41.678276 Å^3
• 极化表面积: 63.05 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: 2.06
• LOG S: -4.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5