2-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase编号: 502070
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1c2c(c(cc1NCCCN(CCO)CCO)C)cc(cc2)CC
• Canonical SMILES: OCCN(CCO)CCCNc1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C19H29N3O2/c1-3-16-5-6-18-17(14-16)15(2)13-19(21-18)20-7-4-8-22(9-11-23)10-12-24/h5-6,13-14,23-24H,3-4,7-12H2,1-2H3,(H,20,21)
• InChIKey: RYKZIULFRKYKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.292019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0463583
• LogD (pH = 7.4): 0.77827716
• Log P: 2.3679478
• 摩尔折射率: 100.6391 cm^3
• 极化性: 39.11985 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.73
• LOG S: -3.79
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10