5,8-dimethyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 584136
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(c(cc(n1)CNCc1n[nH]c(c1)C)O)c(ccc2C)C
• Canonical SMILES: Cc1[nH]nc(c1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H20N4O/c1-10-4-5-11(2)17-16(10)15(22)7-13(19-17)8-18-9-14-6-12(3)20-21-14/h4-7,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RDJILXCRAVMYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.356526
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8329426
• LogD (pH = 7.4): 2.7587404
• Log P: 2.803689
• 摩尔折射率: 87.6959 cm^3
• 极化性: 34.463905 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 3.13
• LOG S: -3.03
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4