N-ethyl-7,8-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 551953
• 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)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)Cc1nccn1C
• InChI: InChI=1S/C23H24N6O/c1-5-29(13-21-26-8-9-28(21)4)23(30)19-10-20(17-11-24-14-25-12-17)27-22-16(3)15(2)6-7-18(19)22/h6-12,14H,5,13H2,1-4H3
• InChIKey: HDDJKMDKGFIZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-7,8-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2762945
• LogD (pH = 7.4): 2.807293
• Log P: 2.8249545
• 摩尔折射率: 116.9017 cm^3
• 极化性: 46.195072 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: 2.13
• LOG S: -3.94
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5