5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 444487
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: o1c(nnc1NCc1c(nccc1)OCC)C1CC1
• Canonical SMILES: CCOc1ncccc1CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H16N4O2/c1-2-18-11-10(4-3-7-14-11)8-15-13-17-16-12(19-13)9-5-6-9/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,17)
• InChIKey: GWSYBLXAPLXHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-[(2-ethoxypyridin-3-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.314354
• LogD (pH = 7.4): 1.3146209
• Log P: 1.3149695
• Molar Refractivity: 72.4716 cm^3
• Polarizability: 26.23345 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.61
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6