5-methyl-3,6-diphenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 248585
• 分子式: C19H14N2OS2
• 平均质量: 350.45726
• 单一同位素质量: 350.05475508
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc(c2C)c1ccccc1
• Canonical SMILES: Sc1nc2sc(c(c2c(=O)n1c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C19H14N2OS2/c1-12-15-17(24-16(12)13-8-4-2-5-9-13)20-19(23)21(18(15)22)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,23)
• InChIKey: XBRZNWJSJLWIIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655555
• PubChem SID: 164304495
• PubChem CID: 4841650

理论计算性质

• Acid pKa: 6.07162
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.651191
• LogD (pH = 7.4): 4.801142
• Log P: 5.745777
• 摩尔折射率: 101.5597 cm^3
• 极化性: 39.24822 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.839

产品相关信息

• 纯度: 95%