4-ethyl-6-hydroxypyrimidine-5-carbonitrile

• ChemBase编号: 804323
• 分子式: C7H7N3O
• 平均质量: 149.14998
• 单一同位素质量: 149.05891186
• SMILES: c1(c(ncnc1O)CC)C#N
• Canonical SMILES: CCc1ncnc(c1C#N)O
• InChI: InChI=1S/C7H7N3O/c1-2-6-5(3-8)7(11)10-4-9-6/h4H,2H2,1H3,(H,9,10,11)
• InChIKey: MTOPZJGCRGNWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-hydroxypyrimidine-5-carbonitrile
• IUPAC传统名: 4-ethyl-6-hydroxypyrimidine-5-carbonitrile
• 别名: 4-ETHYL-6-HYDROXYPYRIMIDINE-5-CARBONITRILE

理论计算性质

• Acid pKa: 10.818782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0286278
• LogD (pH = 7.4): 1.0284668
• Log P: 1.0286299
• 摩尔折射率: 39.9567 cm^3
• 极化性: 14.621033 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%