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

• ChemBase编号: 467579
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)C)N1C(CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1C)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H24N4O/c1-14-5-8-18-19(23(28)27-9-3-4-15(27)2)11-20(26-21(18)10-14)17-12-24-22(25-13-17)16-6-7-16/h5,8,10-13,15-16H,3-4,6-7,9H2,1-2H3
• InChIKey: NXVXMRSLGSRLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-7-methyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-7-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): 4.002298
• LogD (pH = 7.4): 4.002423
• Log P: 4.0024242
• 摩尔折射率: 109.3042 cm^3
• 极化性: 43.957314 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: 3.22
• LOG S: -4.66
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3