7-fluoro-N,2-dimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoline-4-carboxamide

• ChemBase编号: 381587
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H19FN4O/c1-13-10-17(16-8-7-15(22)11-18(16)23-13)21(27)25(3)12-19-14(2)24-20-6-4-5-9-26(19)20/h4-11H,12H2,1-3H3
• InChIKey: IYFKZJPXGLVVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5938534
• LogD (pH = 7.4): 2.2431197
• Log P: 2.265113
• 摩尔折射率: 102.619 cm^3
• 极化性: 39.186623 Å^3
• 极化表面积: 50.5 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: 2.54
• LOG S: -5.12
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3