N-ethyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 462701
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C)Cc1ccncc1
• InChI: InChI=1S/C25H25N5O/c1-5-30(15-19-8-10-26-11-9-19)25(31)22-12-23(20-13-27-18(4)28-14-20)29-24-17(3)16(2)6-7-21(22)24/h6-14H,5,15H2,1-4H3
• InChIKey: VQARKMBZLIPLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-7,8-dimethyl-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): 3.732648
• LogD (pH = 7.4): 3.8416908
• Log P: 3.8433242
• 摩尔折射率: 122.1907 cm^3
• 极化性: 48.514828 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: 3.29
• LOG S: -3.71
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5