3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 234040
• 分子式: C20H18N2O3S3
• 平均质量: 430.56352
• 单一同位素质量: 430.04795545
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)scc2c1sccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C20H18N2O3S3/c1-24-14-6-5-12(10-15(14)25-2)7-8-22-19(23)17-13(16-4-3-9-27-16)11-28-18(17)21-20(22)26/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)
• InChIKey: YHQKHVFRCDGVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-mercapto-5-thien-2-ylthieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD05263755
• PubChem SID: 164289950
• PubChem CID: 4583183

理论计算性质

• Acid pKa: 6.338143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9987135
• LogD (pH = 7.4): 4.2172875
• Log P: 5.052631
• 摩尔折射率: 116.1407 cm^3
• 极化性: 44.68421 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.647

产品相关信息

• 纯度: 95%