N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine

• ChemBase编号: 524349
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(c(cc(n1)NCc1n(cnc1)CC)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(NCc1cncn1CC)cc2C)OC
• InChI: InChI=1S/C18H22N4O2/c1-5-22-11-19-9-13(22)10-20-16-8-12(2)17-14(23-3)6-7-15(24-4)18(17)21-16/h6-9,11H,5,10H2,1-4H3,(H,20,21)
• InChIKey: DEDJQYMGHCBFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.700779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7102017
• LogD (pH = 7.4): 2.4639356
• Log P: 2.5027032
• 摩尔折射率: 95.5444 cm^3
• 极化性: 36.730324 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.5
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6