2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(2-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 591279
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)C)N1C(C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1C)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C24H26N4O/c1-15-6-9-19-20(24(29)28-10-4-3-5-16(28)2)12-21(27-22(19)11-15)18-13-25-23(26-14-18)17-7-8-17/h6,9,11-14,16-17H,3-5,7-8,10H2,1-2H3
• InChIKey: CXKADEHVNREHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(2-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(2-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-[(2-methylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.422537
• LogD (pH = 7.4): 4.4226623
• Log P: 4.4226637
• 摩尔折射率: 113.9052 cm^3
• 极化性: 45.803688 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.24
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3