1-ethyl-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazine-2,3-dione

• ChemBase ID: 557468
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C1(=O)C(=O)N(CCN1Cc1n(cnc1)CC(C)C)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1cncn1CC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-4-16-5-6-17(14(20)13(16)19)9-12-7-15-10-18(12)8-11(2)3/h7,10-11H,4-6,8-9H2,1-3H3
• InChIKey: YZAMYFMTKHRUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazine-2,3-dione
• IUPAC Traditional name: 1-ethyl-4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperazine-2,3-dione
• Synonyms: 1-ethyl-4-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27842015
• LogD (pH = 7.4): 0.16398129
• Log P: 0.19633393
• Molar Refractivity: 76.5352 cm^3
• Polarizability: 29.03436 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.98
• LOG S: -1.7
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5