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

• ChemBase编号: 376103
• 分子式: C11H11N5OS2
• 平均质量: 293.36794
• 单一同位素质量: 293.040502
• SMILES: c12c(ncn(c1=O)CCSc1[nH]nnc1)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)CCSc1cnn[nH]1
• InChI: InChI=1S/C11H11N5OS2/c1-7-4-8-10(19-7)12-6-16(11(8)17)2-3-18-9-5-13-15-14-9/h4-6H,2-3H2,1H3,(H,13,14,15)
• InChIKey: JBZFXTYWTVHJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.56375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7192435
• LogD (pH = 7.4): 1.5039562
• Log P: 1.7235683
• 摩尔折射率: 77.4669 cm^3
• 极化性: 27.794554 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: 1.2
• LOG S: -2.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4