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

• ChemBase编号: 782374
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(nc(cc1O)CNCCc1nc[nH]c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-11-5-12(2)17-15(6-11)16(22)7-14(21-17)9-18-4-3-13-8-19-10-20-13/h5-8,10,18H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: FPYDEUNSVUEKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.590456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.66124517
• LogD (pH = 7.4): 1.4950707
• Log P: 2.4184864
• 摩尔折射率: 86.513 cm^3
• 极化性: 34.475025 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.35
• LOG S: -2.36
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5