2-ethyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase ID: 865973
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: n1c(onc1c1ccncc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H11N5O/c1-2-11-15-7-10(8-16-11)13-17-12(18-19-13)9-3-5-14-6-4-9/h3-8H,2H2,1H3
• InChIKey: DUMHDSJGABSGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC Traditional name: 2-ethyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• Synonyms: 2-ethyl-5-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2014241
• LogD (pH = 7.4): 2.201984
• Log P: 2.201991
• Molar Refractivity: 90.9455 cm^3
• Polarizability: 26.927322 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.69
• LOG S: -2.49
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 3