6,8-dimethyl-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 456613
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(nc(cc1O)CN(CCc1cn(nc1)C)C)c(cc(c2)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O/c1-13-7-14(2)19-17(8-13)18(24)9-16(21-19)12-22(3)6-5-15-10-20-23(4)11-15/h7-11H,5-6,12H2,1-4H3,(H,21,24)
• InChIKey: PPWCUOWWIZVGDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.550062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1893854
• LogD (pH = 7.4): 2.873624
• Log P: 3.3180408
• 摩尔折射率: 108.3341 cm^3
• 极化性: 38.075268 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 3.18
• LOG S: -3.27
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5