6-methyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline

• ChemBase编号: 531904
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C(C)C)ccc(c2)C)N1C(CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C(C)C)C(=O)N1CCCC1C
• InChI: InChI=1S/C23H26N4O/c1-14(2)22-24-12-17(13-25-22)21-11-19(23(28)27-9-5-6-16(27)4)18-10-15(3)7-8-20(18)26-21/h7-8,10-14,16H,5-6,9H2,1-4H3
• InChIKey: NPFZUBUOHACWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-6-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-isopropylpyrimidin-5-yl)-6-methyl-4-[(2-methylpyrrolidin-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): 4.4727693
• LogD (pH = 7.4): 4.4728575
• Log P: 4.472859
• 摩尔折射率: 111.1064 cm^3
• 极化性: 44.69732 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: 3.7
• LOG S: -5.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3