5-ethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 428195
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: o1c(nnc1CC)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1nnc(o1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H21N7O/c1-2-12-18-19-14(22-12)17-6-7-20-8-10-21(11-9-20)13-15-4-3-5-16-13/h3-5H,2,6-11H2,1H3,(H,17,19)
• InChIKey: JTGBRBZICRXKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.544432
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6412766
• LogD (pH = 7.4): 0.38932097
• Log P: 0.4474742
• Molar Refractivity: 86.8963 cm^3
• Polarizability: 31.016245 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -0.78
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 6