2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol

• ChemBase编号: 188124
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc(cc(n1)COC)O)Nc1nc2c(c(n1)C)ccc(c2)C
• Canonical SMILES: COCc1nc(nc(c1)O)Nc1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H17N5O2/c1-9-4-5-12-10(2)17-15(19-13(12)6-9)21-16-18-11(8-23-3)7-14(22)20-16/h4-7H,8H2,1-3H3,(H2,17,18,19,20,21,22)
• InChIKey: JXCCZEPRYGNWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol

登记号

• PubChem SID: 164244034
• PubChem CID: 653468

理论计算性质

• Acid pKa: 6.3924065
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1369987
• LogD (pH = 7.4): 2.2397566
• Log P: 3.1919825
• 摩尔折射率: 86.815 cm^3
• 极化性: 33.490543 Å^3
• 极化表面积: 93.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds