N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 565236
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)cc(n2)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H20FN5O/c1-3-25(9-8-18-23-16-6-5-15(21)10-17(16)24-18)20(27)14-4-7-19-22-13(2)11-26(19)12-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24)
• InChIKey: FNFRVWYKVWQGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1285659
• LogD (pH = 7.4): 1.9847637
• Log P: 2.0093324
• 摩尔折射率: 101.9142 cm^3
• 极化性: 38.81343 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5