N-ethyl-6-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 696516
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c1)c1cnc(nc1)C)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(C)cc2)c1cnc(nc1)C)Cc1nccn1C
• InChI: InChI=1S/C23H24N6O/c1-5-29(14-22-24-8-9-28(22)4)23(30)19-11-21(17-12-25-16(3)26-13-17)27-20-7-6-15(2)10-18(19)20/h6-13H,5,14H2,1-4H3
• InChIKey: MXBPZTYLNBRGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-6-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2520711
• LogD (pH = 7.4): 2.8053088
• Log P: 2.8233309
• 摩尔折射率: 116.4849 cm^3
• 极化性: 46.19398 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.98
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5