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

• ChemBase ID: 579404
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(c1ncnc2c1c(C)nn2C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C15H20N6O/c1-9(2)12-6-11(19-22-12)7-20(4)14-13-10(3)18-21(5)15(13)17-8-16-14/h6,8-9H,7H2,1-5H3
• InChIKey: CFAGNIOKOCELJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1944873
• LogD (pH = 7.4): 1.9287729
• Log P: 1.955354
• Molar Refractivity: 96.9173 cm^3
• Polarizability: 31.57048 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.95
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4