2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 501706
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1c(onc1CCOC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H20N6O2/c1-21-10-3-12-17-13(22-18-12)11-19-6-8-20(9-7-19)14-15-4-2-5-16-14/h2,4-5H,3,6-11H2,1H3
• InChIKey: XFMJOOUPPGRESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.53290355
• LogD (pH = 7.4): 0.8366097
• Log P: 0.84225106
• Molar Refractivity: 83.4799 cm^3
• Polarizability: 30.585705 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.0
• LOG S: -1.27
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6