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

• ChemBase编号: 249074
• 分子式: C15H14N2OS2
• 平均质量: 302.41446
• 单一同位素质量: 302.05475508
• SMILES: c12c(nc(n(c1=O)CC)S)sc(c2C)c1ccccc1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(C)c(s2)c1ccccc1
• InChI: InChI=1S/C15H14N2OS2/c1-3-17-14(18)11-9(2)12(10-7-5-4-6-8-10)20-13(11)16-15(17)19/h4-8H,3H2,1-2H3,(H,16,19)
• InChIKey: FEEDJVIEAUEBGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655610
• PubChem SID: 164304984
• PubChem CID: 4844773

理论计算性质

• Acid pKa: 6.5301995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4090247
• LogD (pH = 7.4): 3.705602
• Log P: 4.444627
• 摩尔折射率: 86.5307 cm^3
• 极化性: 33.135178 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: true

分子性质

理化性质

• 疏水性(logP): 3.967

产品相关信息

• 纯度: 95%