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

• ChemBase ID: 727204
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(onc1COC)c1cnc(NCCc2cn(nc2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C15H18N6O2/c1-21-9-11(7-18-21)5-6-16-13-4-3-12(8-17-13)15-19-14(10-22-2)20-23-15/h3-4,7-9H,5-6,10H2,1-2H3,(H,16,17)
• InChIKey: KIUZJHZBHTWLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2959232
• LogD (pH = 7.4): 1.4176891
• Log P: 1.4194975
• Molar Refractivity: 109.4749 cm^3
• Polarizability: 32.133236 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: 0.51
• LOG S: -3.97
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6