N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 481892
• Molecular Formular: C14H11N5O3
• Molecular Mass: 297.26884
• Monoisotopic Mass: 297.08618924
• SMILES: c12nc(oc1ncnc2NCc1cc(on1)c1occc1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C14H11N5O3/c1-8-18-12-13(16-7-17-14(12)21-8)15-6-9-5-11(22-19-9)10-3-2-4-20-10/h2-5,7H,6H2,1H3,(H,15,16,17)
• InChIKey: UPQPECRGFMBEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75183153
• LogD (pH = 7.4): 0.7520778
• Log P: 0.75208104
• Molar Refractivity: 77.225 cm^3
• Polarizability: 29.575462 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.75
• LOG S: -2.75
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4