6-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 830010
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: c12nc(cc(c1ccc(c2)Cl)C)NCc1nc(nc(c1)O)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H15ClN4O/c1-9-5-15(21-14-6-11(17)3-4-13(9)14)18-8-12-7-16(22)20-10(2)19-12/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20,22)
• InChIKey: ZTYRESPWXRNPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}-2-methylpyrimidin-4-ol
• 别名: 6-{[(7-chloro-4-methylquinolin-2-yl)amino]methyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.959424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6763108
• LogD (pH = 7.4): 4.1753597
• Log P: 4.1877975
• 摩尔折射率: 88.0061 cm^3
• 极化性: 33.71487 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.85
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3