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

• ChemBase编号: 398648
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C(C)C)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C(C)C)N1CCCC1
• InChI: InChI=1S/C23H26N4O/c1-14(2)22-24-12-17(13-25-22)20-11-19(23(28)27-9-5-6-10-27)18-8-7-15(3)16(4)21(18)26-20/h7-8,11-14H,5-6,9-10H2,1-4H3
• InChIKey: BCTAEVOSVFOIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-isopropylpyrimidin-5-yl)-7,8-dimethyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.562039
• LogD (pH = 7.4): 4.5621696
• Log P: 4.562171
• 摩尔折射率: 111.7288 cm^3
• 极化性: 44.616516 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: 3.63
• LOG S: -5.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3