5,8-dimethyl-2-({[1-(1-methyl-1H-pyrazol-4-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 569222
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(cn(nc1)C)C(NCc1nc2c(c(c1)O)c(ccc2C)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H24N4O/c1-5-16(14-9-21-23(4)11-14)20-10-15-8-17(24)18-12(2)6-7-13(3)19(18)22-15/h6-9,11,16,20H,5,10H2,1-4H3,(H,22,24)
• InChIKey: YHYGEMRQYWAGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[1-(1-methyl-1H-pyrazol-4-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[1-(1-methylpyrazol-4-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[1-(1-methyl-1H-pyrazol-4-yl)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.367499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6905798
• LogD (pH = 7.4): 3.2749202
• Log P: 3.5854292
• 摩尔折射率: 107.2272 cm^3
• 极化性: 38.15214 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 3.4
• LOG S: -3.46
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5