5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrimidine

• ChemBase ID: 821922
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: c1(nnc(o1)C)c1c(c2cncnc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cncnc1
• InChI: InChI=1S/C13H10N4O/c1-9-16-17-13(18-9)12-5-3-2-4-11(12)10-6-14-8-15-7-10/h2-8H,1H3
• InChIKey: BBCARKVVDCMNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82621586
• LogD (pH = 7.4): 0.8262353
• Log P: 0.82623553
• Molar Refractivity: 78.3264 cm^3
• Polarizability: 26.65325 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.33
• LOG S: -1.97
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2