5-ethyl-N-[3-(pyridin-3-yl)propyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 418218
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: o1c(nnc1CC)NCCCc1cnccc1
• Canonical SMILES: CCc1nnc(o1)NCCCc1cccnc1
• InChI: InChI=1S/C12H16N4O/c1-2-11-15-16-12(17-11)14-8-4-6-10-5-3-7-13-9-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,16)
• InChIKey: MTUDRKXOTBXJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[3-(pyridin-3-yl)propyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-[3-(pyridin-3-yl)propyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-(3-pyridin-3-ylpropyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89422894
• LogD (pH = 7.4): 1.1698204
• Log P: 1.1753448
• Molar Refractivity: 67.53 cm^3
• Polarizability: 24.336336 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -1.06
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6