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

• ChemBase ID: 849158
• Molecular Formular: C13H10N6O3
• Molecular Mass: 298.2569
• Monoisotopic Mass: 298.08143821
• SMILES: n1c(onc1CNc1c2c(onc2C)ncn1)c1occc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C13H10N6O3/c1-7-10-11(15-6-16-13(10)22-18-7)14-5-9-17-12(21-19-9)8-3-2-4-20-8/h2-4,6H,5H2,1H3,(H,14,15,16)
• InChIKey: ZTYHFKGUYNTGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3748018
• LogD (pH = 7.4): 1.3791366
• Log P: 1.3791922
• Molar Refractivity: 87.7753 cm^3
• Polarizability: 28.10837 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.64
• LOG S: -2.33
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 4