2-(2-ethylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 637408
• 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)CC)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CCc1ncc(cn1)c1cc(C(=O)N2CCCC2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H26N4O/c1-5-21-24-12-17(13-25-21)20-11-19(23(28)27-10-6-7-15(27)3)18-9-8-14(2)16(4)22(18)26-20/h8-9,11-13,15H,5-7,10H2,1-4H3
• InChIKey: XJGYZITZFVLXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-ethylpyrimidin-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): 4.435853
• LogD (pH = 7.4): 4.4360023
• Log P: 4.436004
• 摩尔折射率: 111.5731 cm^3
• 极化性: 44.616817 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: 3.75
• LOG S: -5.13
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3