5-methyl-3-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 609779
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: c12c(=O)n(cnc1scc2C)CCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H14N6OS/c1-10-8-24-15-13(10)16(23)22(9-18-15)7-4-12-19-14(21-20-12)11-2-5-17-6-3-11/h2-3,5-6,8-9H,4,7H2,1H3,(H,19,20,21)
• InChIKey: FKKWBUGASTUBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-[2-(3-pyridin-4-yl-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: 8.483309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9078596
• LogD (pH = 7.4): 1.8764527
• Log P: 1.9099118
• 摩尔折射率: 103.8577 cm^3
• 极化性: 34.033905 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.7
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4