(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 ID: 645172
• Molecular Formular: C14H21N5O3S
• Molecular Mass: 339.41324
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5756645
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4468411
• LogD (pH = 7.4): 0.44690922
• Log P: 0.44691035
• Molar Refractivity: 97.9746 cm^3
• Polarizability: 33.88263 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.39
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 3