6,8-dimethyl-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 557163
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(nc(cc1O)CNCc1ncc(nc1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1ncc(nc1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H20N4O/c1-11-4-12(2)18-16(5-11)17(23)6-14(22-18)8-19-9-15-10-20-13(3)7-21-15/h4-7,10,19H,8-9H2,1-3H3,(H,22,23)
• InChIKey: HGOGOPVIIQPEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.5375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1818756
• LogD (pH = 7.4): 1.9660062
• Log P: 1.9959689
• 摩尔折射率: 89.1365 cm^3
• 极化性: 35.868744 Å^3
• 极化表面积: 70.93 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.6
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4