6-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinolin-2-amine

• ChemBase编号: 559102
• 分子式: C17H17ClN4
• 平均质量: 312.79668
• 单一同位素质量: 312.11417424
• SMILES: c1(c(CNc2nc3c(cc(cc3)Cl)cc2)cccn1)N(C)C
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H17ClN4/c1-22(2)17-13(4-3-9-19-17)11-20-16-8-5-12-10-14(18)6-7-15(12)21-16/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: VIDCLHHRTHGPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinolin-2-amine
• IUPAC传统名: 6-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinolin-2-amine
• 别名: 6-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1485696
• LogD (pH = 7.4): 3.9812956
• Log P: 4.0114827
• 摩尔折射率: 92.4892 cm^3
• 极化性: 35.304893 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.02
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4