2-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 651092
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(nc(cc1O)CNCc1nc(nc(c1)O)C)ccc(c2)C
• Canonical SMILES: Oc1cc(CNCc2cc(O)c3c(n2)ccc(c3)C)nc(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-10-3-4-15-14(5-10)16(22)6-12(21-15)8-18-9-13-7-17(23)20-11(2)19-13/h3-7,18H,8-9H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: ZRDDDFJXQATRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.234649
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3297787
• LogD (pH = 7.4): 2.831129
• Log P: 2.8443065
• 摩尔折射率: 87.4007 cm^3
• 极化性: 34.69034 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 3
• Log P: 1.05
• LOG S: -1.35
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4