8-methyl-4-(piperidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline

• ChemBase编号: 635830
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)C(C)C)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cnc(nc1)C(C)C)N1CCCCC1
• InChI: InChI=1S/C23H26N4O/c1-15(2)22-24-13-17(14-25-22)20-12-19(23(28)27-10-5-4-6-11-27)18-9-7-8-16(3)21(18)26-20/h7-9,12-15H,4-6,10-11H2,1-3H3
• InChIKey: SHSQBFYNOWAFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-(piperidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-8-methyl-4-(piperidine-1-carbonyl)quinoline
• 别名: 2-(2-isopropylpyrimidin-5-yl)-8-methyl-4-(piperidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.482526
• LogD (pH = 7.4): 4.4826026
• Log P: 4.4826035
• 摩尔折射率: 111.2886 cm^3
• 极化性: 44.698654 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: 3.74
• LOG S: -5.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3