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

• ChemBase ID: 656955
• Molecular Formular: C13H12N6O
• Molecular Mass: 268.27398
• Monoisotopic Mass: 268.10725903
• SMILES: n1c(noc1c1cnc(nc1)C(C)C)c1nnccc1
• Canonical SMILES: CC(c1ncc(cn1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H12N6O/c1-8(2)11-14-6-9(7-15-11)13-17-12(19-20-13)10-4-3-5-16-18-10/h3-8H,1-2H3
• InChIKey: ZKRIUAKINXMZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9901367
• LogD (pH = 7.4): 1.990146
• Log P: 1.9901462
• Molar Refractivity: 95.0113 cm^3
• Polarizability: 27.908237 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: 1.25
• LOG S: -2.23