1,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 539844
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1nc(on1)CC(C)C)c(nn2C)C
• Canonical SMILES: CC(Cc1onc(n1)CNc1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C19H22N8O/c1-11(2)9-15-22-14(26-28-15)10-21-18-16-12(3)25-27(4)19(16)24-17(23-18)13-5-7-20-8-6-13/h5-8,11H,9-10H2,1-4H3,(H,21,23,24)
• InChIKey: ZHBAQXKUZWZNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383425
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9445288
• LogD (pH = 7.4): 2.9466581
• Log P: 2.9466856
• Molar Refractivity: 129.2156 cm^3
• Polarizability: 40.068325 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.05
• LOG S: -2.86
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6