4-(azepane-1-carbonyl)-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline

• ChemBase编号: 570880
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCCCCC2)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ncc(cn1)c1cc(C(=O)N2CCCCCC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H26N4O/c1-15-8-9-19-20(23(28)27-10-6-4-5-7-11-27)12-21(26-22(19)16(15)2)18-13-24-17(3)25-14-18/h8-9,12-14H,4-7,10-11H2,1-3H3
• InChIKey: BJINLQCSANUFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepane-1-carbonyl)-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline
• IUPAC传统名: 4-(azepane-1-carbonyl)-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline
• 别名: 4-(azepan-1-ylcarbonyl)-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2168355
• LogD (pH = 7.4): 4.2170157
• Log P: 4.217018
• 摩尔折射率: 111.7294 cm^3
• 极化性: 44.61714 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2