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

• ChemBase编号: 558401
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCN1CCCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCCCN1CCCC1
• InChI: InChI=1S/C21H24ClN5O/c1-26-19(16-7-2-3-8-17(16)22)25-18-13-15(14-24-20(18)26)21(28)23-9-6-12-27-10-4-5-11-27/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,23,28)
• InChIKey: IZTXDVFGUCMOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5047704
• LogD (pH = 7.4): 0.92391115
• Log P: 2.8205028
• 摩尔折射率: 121.9679 cm^3
• 极化性: 43.520016 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6