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

• ChemBase ID: 829213
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c1(ncnn1CC)C(Nc1ncc(c2nc(no2)CCOC)cc1)C
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NC(c1ncnn1CC)C
• InChI: InChI=1S/C16H21N7O2/c1-4-23-15(18-10-19-23)11(2)20-13-6-5-12(9-17-13)16-21-14(22-25-16)7-8-24-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,17,20)
• InChIKey: ZDZDSUPEIBEITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921496
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5495762
• LogD (pH = 7.4): 1.6491852
• Log P: 1.6506232
• Molar Refractivity: 117.1629 cm^3
• Polarizability: 34.946114 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.42
• LOG S: -2.92
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 8