2-(2-chlorophenyl)-N,3-dimethyl-N-(1,3-thiazol-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 606789
• 分子式: C19H16ClN5OS
• 平均质量: 397.88124
• 单一同位素质量: 397.07640884
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1nccs1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)Cc1nccs1
• InChI: InChI=1S/C19H16ClN5OS/c1-24(11-16-21-7-8-27-16)19(26)12-9-15-18(22-10-12)25(2)17(23-15)13-5-3-4-6-14(13)20/h3-10H,11H2,1-2H3
• InChIKey: XZXKBYRCPLICHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1,3-thiazol-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1,3-thiazol-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1,3-thiazol-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.015958
• LogD (pH = 7.4): 3.0162063
• Log P: 3.0162094
• 摩尔折射率: 115.5871 cm^3
• 极化性: 40.898266 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.62
• LOG S: -4.33
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4