2-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 816695
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(nc(cc1O)CNCCn1c(ncc1)CC)ccc(c2)C
• Canonical SMILES: CCc1nccn1CCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H22N4O/c1-3-18-20-7-9-22(18)8-6-19-12-14-11-17(23)15-10-13(2)4-5-16(15)21-14/h4-5,7,9-11,19H,3,6,8,12H2,1-2H3,(H,21,23)
• InChIKey: GCEGKFCTJQQGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.289525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28457716
• LogD (pH = 7.4): 2.02837
• Log P: 2.7111049
• 摩尔折射率: 90.7353 cm^3
• 极化性: 36.315636 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 2.8
• LOG S: -2.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6