2-methoxyethyl 2-(chloromethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232619
• 分子式: C12H13ClN2O4S
• 平均质量: 316.76062
• 单一同位素质量: 316.02845559
• SMILES: c12c(sc(c1C)C(=O)OCCOC)nc([nH]c2=O)CCl
• Canonical SMILES: COCCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C12H13ClN2O4S/c1-6-8-10(16)14-7(5-13)15-11(8)20-9(6)12(17)19-4-3-18-2/h3-5H2,1-2H3,(H,14,15,16)
• InChIKey: FGRLHNFYTARMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-(chloromethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-(chloromethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 2-methoxyethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD04618249
• PubChem SID: 164288529
• PubChem CID: 3862086

理论计算性质

• Acid pKa: 9.205873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.859507
• LogD (pH = 7.4): 1.8536212
• Log P: 1.8595845
• 摩尔折射率: 76.3029 cm^3
• 极化性: 28.155556 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.952

产品相关信息

• 纯度: 95%