(3R,4S)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)oxolan-3-ol

• ChemBase ID: 429467
• Molecular Formular: C10H14N4O2S
• Molecular Mass: 254.30876
• Monoisotopic Mass: 254.08374671
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@@H](O)COC1
• Canonical SMILES: O[C@H]1COC[C@@H]1Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H14N4O2S/c1-5-8-9(14(2)13-5)12-10(17-8)11-6-3-16-4-7(6)15/h6-7,15H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
• InChIKey: BDIASRDEMXLANX-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.502109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.051185332
• LogD (pH = 7.4): 0.051665198
• Log P: 0.051674653
• Molar Refractivity: 75.2 cm^3
• Polarizability: 24.468225 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -1.28
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2