2-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 739523
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(nc(cc1O)CNCCCn1cncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCCn1cncc1
• InChI: InChI=1S/C17H20N4O/c1-13-3-4-16-15(9-13)17(22)10-14(20-16)11-18-5-2-7-21-8-6-19-12-21/h3-4,6,8-10,12,18H,2,5,7,11H2,1H3,(H,20,22)
• InChIKey: WZQGYSWXCRURTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[3-(imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.369192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2765796
• LogD (pH = 7.4): 0.88791573
• Log P: 1.9474639
• 摩尔折射率: 86.5331 cm^3
• 极化性: 34.550262 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: 2.31
• LOG S: -2.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6