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

• ChemBase编号: 836760
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCO)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CC
• InChI: InChI=1S/C18H19ClN4O2/c1-3-23(8-9-24)18(25)12-10-15-17(20-11-12)22(2)16(21-15)13-6-4-5-7-14(13)19/h4-7,10-11,24H,3,8-9H2,1-2H3
• InChIKey: FNGCVVHEFRVGDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2264254
• LogD (pH = 7.4): 2.2264822
• Log P: 2.2264829
• 摩尔折射率: 107.48 cm^3
• 极化性: 37.822906 Å^3
• 极化表面积: 71.25 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: 1.5
• LOG S: -3.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5