3-(2-chloroethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 307417
• 分子式: C7H9ClN2O2
• 平均质量: 188.61156
• 单一同位素质量: 188.03525522
• SMILES: n1(c(=O)[nH]c(cc1=O)C)CCCl
• Canonical SMILES: ClCCn1c(=O)cc([nH]c1=O)C
• InChI: InChI=1S/C7H9ClN2O2/c1-5-4-6(11)10(3-2-8)7(12)9-5/h4H,2-3H2,1H3,(H,9,12)
• InChIKey: IEGSUEHWIBYJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloroethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-(2-chloroethyl)-6-methyl-1H-pyrimidine-2,4-dione
• 别名: 3-(2-chloroethyl)-6-methylpyrimidine-2,4(1H,3H)-dione

登记号

• CAS号: 22359-13-3
• MDL号: MFCD20502569

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23494573
• LogD (pH = 7.4): 0.23479733
• Log P: 0.23494762
• 摩尔折射率: 46.0284 cm^3
• 极化性: 17.024122 Å^3
• 极化表面积: 49.41 Å^2