3-(2-chloroethyl)-7-methyl-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

• ChemBase编号: 85546
• 分子式: C9H9ClN2O2S
• 平均质量: 244.69796
• 单一同位素质量: 244.00732622
• SMILES: n1(c(=O)c2c([nH]c1=O)c(cs2)C)CCCl
• Canonical SMILES: ClCCn1c(=O)[nH]c2c(c1=O)scc2C
• InChI: InChI=1S/C9H9ClN2O2S/c1-5-4-15-7-6(5)11-9(14)12(3-2-10)8(7)13/h4H,2-3H2,1H3,(H,11,14)
• InChIKey: NREVZLRABPVGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloroethyl)-7-methyl-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
• IUPAC传统名: 3-(2-chloroethyl)-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
• 别名: 3-(2-chloroethyl)-7-methyl-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione

登记号

• MDL号: MFCD00110227
• PubChem SID: 162072662
• PubChem CID: 2795426

理论计算性质

• Acid pKa: 10.844891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7114143
• LogD (pH = 7.4): 2.7112682
• Log P: 2.7114162
• 摩尔折射率: 59.9472 cm^3
• 极化性: 21.597284 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true