5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine

• ChemBase ID: 548844
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCc2nccnc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1cnccn1
• InChI: InChI=1S/C21H20N6O2/c1-28-18-5-2-15(3-6-18)12-20-26-21(29-27-20)16-4-7-19(25-13-16)24-9-8-17-14-22-10-11-23-17/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,24,25)
• InChIKey: CJBAUZZUXUUBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• Synonyms: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-pyrazinyl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.955154
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4006097
• LogD (pH = 7.4): 2.5226178
• Log P: 2.5244308
• Molar Refractivity: 120.4116 cm^3
• Polarizability: 41.239277 Å^3
• Polar Surface Area: 98.85 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: 2.38
• LOG S: -5.1
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 7