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

• ChemBase ID: 763115
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)C(C)C)c1ccncc1
• Canonical SMILES: CC(c1onc(n1)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H18N8O/c1-10(2)17-21-13(24-26-17)9-19-15-12-8-20-25(3)16(12)23-14(22-15)11-4-6-18-7-5-11/h4-8,10H,9H2,1-3H3,(H,19,22,23)
• InChIKey: SZNKPFQOTOZDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459772
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5523522
• LogD (pH = 7.4): 2.5544226
• Log P: 2.554449
• Molar Refractivity: 120.049 cm^3
• Polarizability: 36.47132 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.06
• LOG S: -3.07
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5