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

• ChemBase编号: 532708
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(nc2c(c1)cc(cc2)OC)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-15(9-19-22(12)3)11-21(2)10-14-7-13-8-16(24-4)5-6-17(13)20-18(14)23/h5-9H,10-11H2,1-4H3,(H,20,23)
• InChIKey: BFKCGDIMORMBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.886627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03622022
• LogD (pH = 7.4): 1.8056103
• Log P: 2.5574126
• 摩尔折射率: 105.9453 cm^3
• 极化性: 37.03856 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.35
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5