1-[6-chloro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 724461
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)c2c(nc(c1)c1cncnc1)ccc(c2)Cl
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cc(nc2c1cc(Cl)cc2)c1cncnc1)C
• InChI: InChI=1S/C20H20ClN5O/c1-25(2)15-5-6-26(11-15)20(27)17-8-19(13-9-22-12-23-10-13)24-18-4-3-14(21)7-16(17)18/h3-4,7-10,12,15H,5-6,11H2,1-2H3
• InChIKey: IDRNEBJBZCGIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-chloro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[6-chloro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[(6-chloro-2-pyrimidin-5-ylquinolin-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): -0.9868653
• LogD (pH = 7.4): 0.6834758
• Log P: 2.1093493
• 摩尔折射率: 105.6701 cm^3
• 极化性: 42.665462 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: 1.85
• LOG S: -3.57
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3