2-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 490915
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1n(c(c(c1C)CCNCc1nc2c(c(c1)O)cc(cc2)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H26N4O/c1-5-24-15(4)17(14(3)23-24)8-9-21-12-16-11-20(25)18-10-13(2)6-7-19(18)22-16/h6-7,10-11,21H,5,8-9,12H2,1-4H3,(H,22,25)
• InChIKey: CKNIPJNENKCPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.349653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46644267
• LogD (pH = 7.4): 2.178577
• Log P: 3.109311
• 摩尔折射率: 112.488 cm^3
• 极化性: 39.836117 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: 3.67
• LOG S: -3.79
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6