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

• ChemBase ID: 574651
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1c(noc1CC)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N7O2/c1-2-15-20-13(21-25-15)4-7-17-14(24)12-22-8-10-23(11-9-22)16-18-5-3-6-19-16/h3,5-6H,2,4,7-12H2,1H3,(H,17,24)
• InChIKey: AYMNFQCZMWRFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589371
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2610246
• LogD (pH = 7.4): 0.6795714
• Log P: 0.68864435
• Molar Refractivity: 94.4569 cm^3
• Polarizability: 34.793663 Å^3
• Polar Surface Area: 100.28 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: 1.08
• LOG S: -2.64
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 7