6-tert-butyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 705707
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)COC)C(C)(C)C
• Canonical SMILES: COCc1noc(n1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H21N7O2/c1-15(2,3)14-19-12(9-6-17-22(4)13(9)20-14)16-7-11-18-10(8-23-5)21-24-11/h6H,7-8H2,1-5H3,(H,16,19,20)
• InChIKey: IPVGMMITSISILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358895
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3051333
• LogD (pH = 7.4): 2.30522
• Log P: 2.305221
• Molar Refractivity: 102.3736 cm^3
• Polarizability: 33.355732 Å^3
• Polar Surface Area: 103.78 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: 0.63
• LOG S: -2.15
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6