(3S,4S)-3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 645172
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: S1(=O)(=O)C[C@@H](Nc2c3c(nc(n2)C(C)(C)C)n(nc3)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H21N5O3S/c1-14(2,3)13-17-11(8-5-15-19(4)12(8)18-13)16-9-6-23(21,22)7-10(9)20/h5,9-10,20H,6-7H2,1-4H3,(H,16,17,18)/t9-,10-/m1/s1
• InChIKey: SWGSBDBJHWWXDS-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.5756645
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4468411
• LogD (pH = 7.4): 0.44690922
• Log P: 0.44691035
• 摩尔折射率: 97.9746 cm^3
• 极化性: 33.88263 Å^3
• 极化表面积: 110.0 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.39
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3