(3S)-1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 579504
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2C[C@H](CC2)N(C)C)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C)C
• InChI: InChI=1S/C23H27N5O/c1-14-6-7-19-20(23(29)28-9-8-18(13-28)27(4)5)10-21(26-22(19)15(14)2)17-11-24-16(3)25-12-17/h6-7,10-12,18H,8-9,13H2,1-5H3/t18-/m0/s1
• InChIKey: DJRGOESOPFEURF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-{[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]carbonyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18363903
• LogD (pH = 7.4): 1.5357285
• Log P: 2.962574
• 摩尔折射率: 115.5721 cm^3
• 极化性: 46.137177 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3