(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 331949
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12c(n(nc2C)C)nc(nc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C
• Canonical SMILES: Cc1nc(N2CC[C@H]([C@@H](C2)O)c2ccc3c(c2)OCO3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H23N5O3/c1-11-18-19(24(3)23-11)21-12(2)22-20(18)25-7-6-14(15(26)9-25)13-4-5-16-17(8-13)28-10-27-16/h4-5,8,14-15,26H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IPQPQGBCHPKASY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454644
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2418745
• LogD (pH = 7.4): 2.3436742
• Log P: 2.3451402
• Molar Refractivity: 115.701 cm^3
• Polarizability: 39.715168 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -5.0
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 2