3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 647099
• Molecular Formular: C11H12N6O3
• Molecular Mass: 276.25138
• Monoisotopic Mass: 276.09708827
• SMILES: c12c(onc2C)ncnc1NCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H12N6O3/c1-6-8-9(13-5-14-11(8)19-15-6)12-3-4-18-10-7(2)16-20-17-10/h5H,3-4H2,1-2H3,(H,12,13,14)
• InChIKey: DHADEUUAJPEOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.31929
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.04679841
• LogD (pH = 7.4): -0.042110898
• Log P: -0.042050797
• Molar Refractivity: 71.3712 cm^3
• Polarizability: 25.29818 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.59
• LOG S: -2.72
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 5