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

• ChemBase编号: 626338
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCOC(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(OCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(2)26-9-8-21-19(25)13-10-16-18(22-11-13)24(3)17(23-16)14-6-4-5-7-15(14)20/h4-7,10-12H,8-9H2,1-3H3,(H,21,25)
• InChIKey: AEMJDBIKFOQIJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0624506
• LogD (pH = 7.4): 3.0625076
• Log P: 3.0625083
• 摩尔折射率: 111.7533 cm^3
• 极化性: 39.73426 Å^3
• 极化表面积: 69.04 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: 2.64
• LOG S: -4.49
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6