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

• ChemBase编号: 590704
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1
• InChI: InChI=1S/C21H22N4O/c1-13-6-7-17-18(21(26)25-8-4-5-14(25)2)9-19(24-20(17)15(13)3)16-10-22-12-23-11-16/h6-7,9-12,14H,4-5,8H2,1-3H3
• InChIKey: VFVTTYBBXONDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• 别名: 7,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3875942
• LogD (pH = 7.4): 3.3876724
• Log P: 3.3876734
• 摩尔折射率: 102.3218 cm^3
• 极化性: 41.006012 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2