6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 231909
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: n1(c(nc2c(c1=O)c(c(s2)CC)C)S)c1cc(OC)ccc1
• Canonical SMILES: CCc1sc2c(c1C)c(=O)n(c(n2)S)c1cccc(c1)OC
• InChI: InChI=1S/C16H16N2O2S2/c1-4-12-9(2)13-14(22-12)17-16(21)18(15(13)19)10-6-5-7-11(8-10)20-3/h5-8H,4H2,1-3H3,(H,17,21)
• InChIKey: IYGRYBUWOKQRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-Ethyl-2-mercapto-3-(3-methoxy-phenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03985191
• PubChem SID: 164287819
• PubChem CID: 2440033

理论计算性质

• Acid pKa: 5.939998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.911963
• LogD (pH = 7.4): 4.0478816
• Log P: 5.034604
• 摩尔折射率: 92.6829 cm^3
• 极化性: 34.416885 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.015

产品相关信息

• 纯度: 95%