7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline

• ChemBase编号: 827493
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C(C)C)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C24H28N4O/c1-14(2)23-25-12-18(13-26-23)21-11-20(24(29)28-10-6-7-16(28)4)19-9-8-15(3)17(5)22(19)27-21/h8-9,11-14,16H,6-7,10H2,1-5H3
• InChIKey: JZIYHNDPWKGAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-isopropylpyrimidin-5-yl)-7,8-dimethyl-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): 4.9725347
• LogD (pH = 7.4): 4.972664
• Log P: 4.972666
• 摩尔折射率: 116.1476 cm^3
• 极化性: 46.46303 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: 4.15
• LOG S: -5.58
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3