N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 684633
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(onc1COC)c1cnc(NCc2cn(nc2)CC)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCc1cnn(c1)CC
• InChI: InChI=1S/C15H18N6O2/c1-3-21-9-11(7-18-21)6-16-13-5-4-12(8-17-13)15-19-14(10-22-2)20-23-15/h4-5,7-9H,3,6,10H2,1-2H3,(H,16,17)
• InChIKey: QDYAVKSZSYAYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.246685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3820646
• LogD (pH = 7.4): 1.4933512
• Log P: 1.494982
• Molar Refractivity: 109.4685 cm^3
• Polarizability: 32.205433 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.62
• LOG S: -3.97
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 5