6-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 702235
• 分子式: C11H11N5OS2
• 平均质量: 293.36794
• 单一同位素质量: 293.040502
• SMILES: c12c(ncn(c1=O)CCSc1ncn[nH]1)sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)CCSc1ncn[nH]1
• InChI: InChI=1S/C11H11N5OS2/c1-7-4-8-9(19-7)13-6-16(10(8)17)2-3-18-11-12-5-14-15-11/h4-6H,2-3H2,1H3,(H,12,14,15)
• InChIKey: JPNDOWMDVFWWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.407385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0070016
• LogD (pH = 7.4): 1.7258387
• Log P: 2.0128834
• 摩尔折射率: 78.504 cm^3
• 极化性: 27.800789 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.65
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4