ethyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232311
• 分子式: C11H12N2O2S2
• 平均质量: 268.35518
• 单一同位素质量: 268.03401963
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2S)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(S)nc(n2)C
• InChI: InChI=1S/C11H12N2O2S2/c1-4-15-11(14)8-5(2)7-9(16)12-6(3)13-10(7)17-8/h4H2,1-3H3,(H,12,13,16)
• InChIKey: LUFJCZIBTYMIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 2,5-dimethyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 4-Mercapto-2,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

登记号

• MDL号: MFCD04610172
• PubChem SID: 164288221
• PubChem CID: 2451170

理论计算性质

• Acid pKa: 7.4216623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5457757
• LogD (pH = 7.4): 3.2749085
• Log P: 3.5507665
• 摩尔折射率: 70.5619 cm^3
• 极化性: 26.960274 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.405

产品相关信息

• 纯度: 95%