4-chloro-6-ethyl-2-methylpyrimidine-5-carbonitrile

• ChemBase编号: 804327
• 分子式: C8H8ClN3
• 平均质量: 181.62222
• 单一同位素质量: 181.04067495
• SMILES: c1(c(nc(nc1CC)C)Cl)C#N
• Canonical SMILES: CCc1nc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C8H8ClN3/c1-3-7-6(4-10)8(9)12-5(2)11-7/h3H2,1-2H3
• InChIKey: KQWSEZWOTWOTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-ethyl-2-methylpyrimidine-5-carbonitrile
• IUPAC传统名: 4-chloro-6-ethyl-2-methylpyrimidine-5-carbonitrile
• 别名: 4-CHLORO-6-ETHYL-2-METHYLPYRIMIDINE-5-CARBONITRILE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1156206
• LogD (pH = 7.4): 2.1156216
• Log P: 2.1156216
• 摩尔折射率: 48.1528 cm^3
• 极化性: 17.730246 Å^3
• 极化表面积: 49.57 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%