2-{[6-(6-methylquinolin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 763034
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c2cc(ncn2)NCCO)cc2c(nc1)ccc(c2)C
• Canonical SMILES: OCCNc1ncnc(c1)c1cnc2c(c1)cc(cc2)C
• InChI: InChI=1S/C16H16N4O/c1-11-2-3-14-12(6-11)7-13(9-18-14)15-8-16(17-4-5-21)20-10-19-15/h2-3,6-10,21H,4-5H2,1H3,(H,17,19,20)
• InChIKey: LFWCIVLMRIVMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(6-methylquinolin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(6-methylquinolin-3-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-(6-methylquinolin-3-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0815644
• LogD (pH = 7.4): 2.130364
• Log P: 2.1310208
• 摩尔折射率: 83.2486 cm^3
• 极化性: 33.362286 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.86
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4