4-chloro-5-ethyl-2,6-dimethylpyrimidine

• ChemBase编号: 309759
• 分子式: C8H11ClN2
• 平均质量: 170.63934
• 单一同位素质量: 170.06107604
• SMILES: n1c(c(c(nc1C)C)CC)Cl
• Canonical SMILES: CCc1c(C)nc(nc1Cl)C
• InChI: InChI=1S/C8H11ClN2/c1-4-7-5(2)10-6(3)11-8(7)9/h4H2,1-3H3
• InChIKey: MADHSYWCRTYDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-ethyl-2,6-dimethylpyrimidine
• IUPAC传统名: 4-chloro-5-ethyl-2,6-dimethylpyrimidine
• 别名: 4-chloro-5-ethyl-2,6-dimethylpyrimidine

登记号

• CAS号: 1178504-57-8
• MDL号: MFCD12777072

理论计算性质

• LogD (pH = 7.4): 2.5330698
• Log P: 2.5330846
• 摩尔折射率: 47.4465 cm^3
• 极化性: 17.6152 Å^3
• 极化表面积: 25.78 Å^2
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5319114