2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 690002
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(nc(cc1O)CNCCc1nc(nc(c1)O)C)c(cc(c2)C)C
• Canonical SMILES: Oc1cc(CCNCc2cc(O)c3c(n2)c(C)cc(c3)C)nc(n1)C
• InChI: InChI=1S/C19H22N4O2/c1-11-6-12(2)19-16(7-11)17(24)8-15(23-19)10-20-5-4-14-9-18(25)22-13(3)21-14/h6-9,20H,4-5,10H2,1-3H3,(H,23,24)(H,21,22,25)
• InChIKey: AXEAXPMYPONCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.551917
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0295377
• LogD (pH = 7.4): 2.77831
• Log P: 3.5348938
• 摩尔折射率: 97.1413 cm^3
• 极化性: 38.22349 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 3
• Log P: 1.67
• LOG S: -2.09
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5