N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 494699
• Molecular Formular: C13H16N6O3
• Molecular Mass: 304.30454
• Monoisotopic Mass: 304.1283884
• SMILES: c12c(nc(nc2NCCc2nc(no2)COC)C)oc(n1)C
• Canonical SMILES: COCc1noc(n1)CCNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C13H16N6O3/c1-7-15-12(11-13(16-7)21-8(2)17-11)14-5-4-10-18-9(6-20-3)19-22-10/h4-6H2,1-3H3,(H,14,15,16)
• InChIKey: NQQYNIPRLXATBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.435486
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9729781
• LogD (pH = 7.4): 0.972986
• Log P: 0.9729861
• Molar Refractivity: 79.2453 cm^3
• Polarizability: 28.86768 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.41
• LOG S: -2.37
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 6