2-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)quinolin-4-ol

• ChemBase编号: 505707
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(n(nc1)C)C)CN(Cc1nc2c(c(c1)O)cccc2)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-13(9-18-21(12)3)10-20(2)11-14-8-17(22)15-6-4-5-7-16(15)19-14/h4-9H,10-11H2,1-3H3,(H,19,22)
• InChIKey: HCTDBHGXQWWUFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.023801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2616899
• LogD (pH = 7.4): 2.1587853
• Log P: 2.2020984
• 摩尔折射率: 98.6464 cm^3
• 极化性: 34.539692 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.48
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4