5-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 687441
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)N(C)C)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-14-8-9-18-19(22(29)28-10-6-7-15(28)2)11-20(26-21(18)16(14)3)17-12-24-23(25-13-17)27(4)5/h8-9,11-13,15H,6-7,10H2,1-5H3
• InChIKey: VCRBJXVFKWLZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-[7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinolin-2-yl]-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{7,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinolin-2-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1740265
• LogD (pH = 7.4): 4.1744976
• Log P: 4.1745033
• 摩尔折射率: 116.6964 cm^3
• 极化性: 45.811924 Å^3
• 极化表面积: 62.22 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: 3.64
• LOG S: -5.15
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3