1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 445292
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: N1(C(=O)CSc2nc[nH]n2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CSc1nc[nH]n1
• InChI: InChI=1S/C12H14N6OS/c1-2-10-13-3-8-4-18(5-9(8)16-10)11(19)6-20-12-14-7-15-17-12/h3,7H,2,4-6H2,1H3,(H,14,15,17)
• InChIKey: OEKRJWNMANWTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 2-ethyl-6-[(1H-1,2,4-triazol-3-ylthio)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.061858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5812813
• LogD (pH = 7.4): 0.57229936
• Log P: 0.5814845
• 摩尔折射率: 78.0328 cm^3
• 极化性: 28.647242 Å^3
• 极化表面积: 87.66 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: -0.29
• LOG S: -2.38
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4