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

• ChemBase编号: 757637
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C(=O)N2C[C@H](CC2)N(C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1cc(nc2c1cc(Cl)cc2)c1c[nH]nc1)C
• InChI: InChI=1S/C19H20ClN5O/c1-24(2)14-5-6-25(11-14)19(26)16-8-18(12-9-21-22-10-12)23-17-4-3-13(20)7-15(16)17/h3-4,7-10,14H,5-6,11H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: NDXFJUGJJOVXQS-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.6932 cm^3
• 极化性: 41.258785 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.207895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7592134
• LogD (pH = 7.4): 0.9111634
• Log P: 2.3370435