(3S)-1-[6-ethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 477715
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C[C@H](CC2)N(C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CC[C@@H](C1)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-4-14-5-6-19-17(9-14)18(10-20(24-19)15-11-22-23-12-15)21(27)26-8-7-16(13-26)25(2)3/h5-6,9-12,16H,4,7-8,13H2,1-3H3,(H,22,23)/t16-/m0/s1
• InChIKey: CGWRXZVKXJYSCO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[6-ethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-[6-ethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-{[6-ethyl-2-(1H-pyrazol-4-yl)-4-quinolinyl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.345791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40530872
• LogD (pH = 7.4): 1.2651099
• Log P: 2.690989
• 摩尔折射率: 107.5306 cm^3
• 极化性: 43.04354 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4