6-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylquinolin-2-amine

• ChemBase编号: 844950
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1c2c(c(cc1NCCc1nc[nH]c1)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4/c1-3-13-4-5-16-15(9-13)12(2)8-17(21-16)19-7-6-14-10-18-11-20-14/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: DVYNMBVJHFQFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylquinolin-2-amine
• IUPAC传统名: 6-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylquinolin-2-amine
• 别名: 6-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylquinolin-2-amine

理论计算性质

JChem

• Acid pKa: 14.448661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4578593
• LogD (pH = 7.4): 3.403313
• Log P: 3.5940354
• 摩尔折射率: 86.9146 cm^3
• 极化性: 33.502357 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5