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

• ChemBase ID: 820811
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(on1)COC)cnn2C
• Canonical SMILES: CCCc1nc(NCc2noc(n2)COC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7O2/c1-4-5-10-18-13(9-6-16-21(2)14(9)19-10)15-7-11-17-12(8-22-3)23-20-11/h6H,4-5,7-8H2,1-3H3,(H,15,18,19)
• InChIKey: PWKSNTDSYAIPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632936
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.472514
• LogD (pH = 7.4): 1.5970397
• Log P: 1.5988845
• Molar Refractivity: 97.8991 cm^3
• Polarizability: 31.526258 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.46
• LOG S: -1.91
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 7