(3S,4S)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3,4-diol

• ChemBase ID: 324933
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n12c(nc(cc1N1C[C@@H]([C@H](CC1)O)O)C)cc(n2)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C13H18N4O2/c1-8-6-13(16-4-3-10(18)11(19)7-16)17-12(14-8)5-9(2)15-17/h5-6,10-11,18-19H,3-4,7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: NCKMPYSHJZNWAX-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3,4-piperidinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2595662
• LogD (pH = 7.4): -0.2591923
• Log P: -0.25918725
• Molar Refractivity: 81.4599 cm^3
• Polarizability: 26.802963 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -1.18
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 1