2-(4-tert-butylphenoxymethyl)-6-(chloromethyl)pyrimidin-4-ol

• ChemBase编号: 86630
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: n1c(cc(nc1COc1ccc(cc1)C(C)(C)C)CCl)O
• Canonical SMILES: ClCc1nc(COc2ccc(cc2)C(C)(C)C)nc(c1)O
• InChI: InChI=1S/C16H19ClN2O2/c1-16(2,3)11-4-6-13(7-5-11)21-10-14-18-12(9-17)8-15(20)19-14/h4-8H,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: FQWDHQHWYLWETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-6-(chloromethyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-6-(chloromethyl)pyrimidin-4-ol
• 别名: 2-{[4-(tert-butyl)phenoxy]methyl}-6-(chloromethyl)pyrimidin-4-ol

登记号

• MDL号: MFCD00221196
• PubChem SID: 162073746
• PubChem CID: 2799664

理论计算性质

• Acid pKa: 12.24107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7568555
• LogD (pH = 7.4): 4.7568493
• Log P: 4.7568555
• 摩尔折射率: 83.6138 cm^3
• 极化性: 32.206177 Å^3
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true