2-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 856146
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(nc(cc1O)CNCc1n(cnc1)CC)c(cc(c2)C)C
• Canonical SMILES: CCn1cncc1CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H22N4O/c1-4-22-11-20-10-15(22)9-19-8-14-7-17(23)16-6-12(2)5-13(3)18(16)21-14/h5-7,10-11,19H,4,8-9H2,1-3H3,(H,21,23)
• InChIKey: ZBIZSRNKKUFZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[(3-ethylimidazol-4-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.53984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3070691
• LogD (pH = 7.4): 2.4738266
• Log P: 2.600487
• 摩尔折射率: 91.8586 cm^3
• 极化性: 36.313255 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.74
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5