2-(2-chlorophenyl)-N,3-dimethyl-N-(propan-2-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 563707
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(n(c2c(n1)cc(C(=O)N(C(C)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CC(N(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C)C
• InChI: InChI=1S/C18H19ClN4O/c1-11(2)22(3)18(24)12-9-15-17(20-10-12)23(4)16(21-15)13-7-5-6-8-14(13)19/h5-11H,1-4H3
• InChIKey: JISUMGXNYFCLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(propan-2-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-isopropyl-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-isopropyl-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3331022
• LogD (pH = 7.4): 3.3331592
• Log P: 3.33316
• 摩尔折射率: 105.6065 cm^3
• 极化性: 37.1963 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3