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

• ChemBase ID: 710410
• Molecular Formular: C13H17N7O2
• Molecular Mass: 303.31978
• Monoisotopic Mass: 303.14437282
• SMILES: c12c(c(nc(n1)C)NCCc1nc(no1)COC)cnn2C
• Canonical SMILES: COCc1noc(n1)CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C13H17N7O2/c1-8-16-12(9-6-15-20(2)13(9)17-8)14-5-4-11-18-10(7-21-3)19-22-11/h6H,4-5,7H2,1-3H3,(H,14,16,17)
• InChIKey: QUFPARMMFYLZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.071632
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.72014225
• LogD (pH = 7.4): 0.72045183
• Log P: 0.72045577
• Molar Refractivity: 93.3706 cm^3
• Polarizability: 29.625275 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: -0.3
• LOG S: -1.95
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6