5-cyclobutyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 399462
• Molecular Formular: C13H13N7O2
• Molecular Mass: 299.28802
• Monoisotopic Mass: 299.11307269
• SMILES: c1(nc(on1)CNc1oc(nn1)C1CCC1)c1ncccn1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C13H13N7O2/c1-3-8(4-1)12-18-19-13(21-12)16-7-9-17-11(20-22-9)10-14-5-2-6-15-10/h2,5-6,8H,1,3-4,7H2,(H,16,19)
• InChIKey: KNCMLLBAFJXLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.433905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3199
• LogD (pH = 7.4): 1.283362
• Log P: 1.3203887
• Molar Refractivity: 99.9976 cm^3
• Polarizability: 27.687439 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.52
• LOG S: -2.58
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 5