2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine

• ChemBase ID: 783782
• Molecular Formular: C15H10N6O
• Molecular Mass: 290.2795
• Monoisotopic Mass: 290.09160897
• SMILES: n1c(noc1c1c(c2ncc[nH]2)cccc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1noc(n1)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H10N6O/c1-2-5-11(10(4-1)12-18-8-9-19-12)15-20-14(21-22-15)13-16-6-3-7-17-13/h1-9H,(H,18,19)
• InChIKey: BJVXUZMJVWUMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• IUPAC Traditional name: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• Synonyms: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.356863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2778807
• LogD (pH = 7.4): 2.849172
• Log P: 2.86859
• Molar Refractivity: 122.1824 cm^3
• Polarizability: 30.64463 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -2.04
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 3