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

• ChemBase ID: 383690
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1c(onc1C(C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CC(c1noc(n1)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C14H13N5O/c1-9(2)12-18-14(20-19-12)11-7-16-13(17-8-11)10-4-3-5-15-6-10/h3-9H,1-2H3
• InChIKey: MHARGGBNTJDYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7303371
• LogD (pH = 7.4): 2.7385468
• Log P: 2.7386527
• Molar Refractivity: 95.52 cm^3
• Polarizability: 28.765095 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: 1.86
• LOG S: -2.74
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 3