5-(thiophen-2-yl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 474923
• 分子式: C14H11N5OS2
• 平均质量: 329.40004
• 单一同位素质量: 329.040502
• SMILES: c12c(=O)n(cnc2scc1c1sccc1)C(c1ncn[nH]1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)c(cs2)c1cccs1)c1ncn[nH]1
• InChI: InChI=1S/C14H11N5OS2/c1-8(12-15-6-17-18-12)19-7-16-13-11(14(19)20)9(5-22-13)10-3-2-4-21-10/h2-8H,1H3,(H,15,17,18)
• InChIKey: CNYPXXBAQPUGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(thiophen-2-yl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-(thiophen-2-yl)-3-[1-(2H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-(2-thienyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.2086735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3018515
• LogD (pH = 7.4): 2.2422202
• Log P: 2.3032973
• 摩尔折射率: 87.3829 cm^3
• 极化性: 32.521805 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3