{4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]oxan-4-yl}methanol

• ChemBase ID: 862151
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c12nc(oc1ncnc2NCC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C13H18N4O3/c1-9-17-10-11(15-8-16-12(10)20-9)14-6-13(7-18)2-4-19-5-3-13/h8,18H,2-7H2,1H3,(H,14,15,16)
• InChIKey: AOVNBQMJAWLFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]oxan-4-yl}methanol
• IUPAC Traditional name: {4-[({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]oxan-4-yl}methanol
• Synonyms: (4-{[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5271363
• LogD (pH = 7.4): -0.5268694
• Log P: -0.52686596
• Molar Refractivity: 73.7543 cm^3
• Polarizability: 27.823206 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -1.11
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4