2-{[6-(8-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 354895
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c2cc(ncn2)NCCO)c2c(nccc2)c(cc1)C
• Canonical SMILES: OCCNc1ncnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H16N4O/c1-11-4-5-12(13-3-2-6-18-16(11)13)14-9-15(17-7-8-21)20-10-19-14/h2-6,9-10,21H,7-8H2,1H3,(H,17,19,20)
• InChIKey: MALNZCCVULICSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(8-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(8-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-(8-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.58555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0421991
• LogD (pH = 7.4): 2.1298163
• Log P: 2.1310208
• 摩尔折射率: 83.2486 cm^3
• 极化性: 33.362213 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: 2.22
• LOG S: -3.14
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4