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

• ChemBase编号: 480925
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1n(ccn1)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN6O/c1-3-27-9-8-22-17(27)12-24-20(28)13-10-16-19(23-11-13)26(2)18(25-16)14-6-4-5-7-15(14)21/h4-11H,3,12H2,1-2H3,(H,24,28)
• InChIKey: WVOOMEFGCVWLAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3221655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.058278
• LogD (pH = 7.4): 2.5788813
• Log P: 2.5957546
• 摩尔折射率: 118.0821 cm^3
• 极化性: 41.685966 Å^3
• 极化表面积: 77.63 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: 2.08
• LOG S: -4.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5