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

• ChemBase ID: 519657
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(on1)C1OCCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2noc(n2)C2CCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O2/c1-3-5-12-19-14(10-8-18-23(2)15(10)20-12)17-9-13-21-16(25-22-13)11-6-4-7-24-11/h8,11H,3-7,9H2,1-2H3,(H,17,19,20)
• InChIKey: YFERTNFQZVGYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632926
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0222993
• LogD (pH = 7.4): 2.1468248
• Log P: 2.1486697
• Molar Refractivity: 105.1854 cm^3
• Polarizability: 34.472214 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: -3.27
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6