N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 394539
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cnc(nc1)C)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)C)Cc1ccncc1
• InChI: InChI=1S/C24H23N5O/c1-4-29(15-18-8-10-25-11-9-18)24(30)21-12-22(19-13-26-17(3)27-14-19)28-23-16(2)6-5-7-20(21)23/h5-14H,4,15H2,1-3H3
• InChIKey: UVRDWUOMXKKWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2328959
• LogD (pH = 7.4): 3.3418844
• Log P: 3.3435173
• 摩尔折射率: 117.1495 cm^3
• 极化性: 46.750404 Å^3
• 极化表面积: 71.87 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: 2.84
• LOG S: -3.22
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5