4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 459408
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c12c(nc(nc1N1CCS(=O)(=O)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCS(=O)(=O)CC1)c1cccnc1
• InChI: InChI=1S/C15H16N6O2S/c1-20-14-12(10-17-20)15(21-5-7-24(22,23)8-6-21)19-13(18-14)11-3-2-4-16-9-11/h2-4,9-10H,5-8H2,1H3
• InChIKey: WFKQSNCTGVUEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(1,1-dioxido-4-thiomorpholinyl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.48037112
• LogD (pH = 7.4): 0.4970364
• Log P: 0.49725285
• 摩尔折射率: 111.5041 cm^3
• 极化性: 35.304 Å^3
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -1.89
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 2