4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 536882
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c12c(nc(nc1N1CCS(=O)(=O)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCS(=O)(=O)CC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C13H19N5O2S/c1-9(2)11-15-12-10(8-14-17(12)3)13(16-11)18-4-6-21(19,20)7-5-18/h8-9H,4-7H2,1-3H3
• InChIKey: SXPUIRKPAZWZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(1,1-dioxido-4-thiomorpholinyl)-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0142931
• LogD (pH = 7.4): 1.0725163
• Log P: 1.0733118
• 摩尔折射率: 92.0757 cm^3
• 极化性: 31.391823 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: -1.45
• LOG S: -1.53
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2