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

• ChemBase编号: 231983
• 分子式: C17H18N2OS2
• 平均质量: 330.46762
• 单一同位素质量: 330.08605521
• SMILES: n1(c(=O)c2c(nc1S)sc(c2C)CC)Cc1ccc(cc1)C
• Canonical SMILES: CCc1sc2c(c1C)c(=O)n(c(n2)S)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H18N2OS2/c1-4-13-11(3)14-15(22-13)18-17(21)19(16(14)20)9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,21)
• InChIKey: VUDSKPQAGDOTMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03986064
• PubChem SID: 164287893
• PubChem CID: 2478617

理论计算性质

• 极化性: 35.3033 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• Acid pKa: 6.5280395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7368584
• LogD (pH = 7.4): 5.0323706
• Log P: 5.772211
• 摩尔折射率: 96.0959 cm^3

分子性质

理化性质

• 疏水性(logP): 4.885

产品相关信息

• 纯度: 95%