N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 655993
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1N(CC(C)C)CCNC1=O
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C16H27N5O2S/c1-12(2)11-21-8-5-18-15(23)13(21)10-14(22)17-6-9-24-16-19-4-7-20(16)3/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: UCWNEIIKEAXGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6395197
• LogD (pH = 7.4): 0.14231801
• Log P: 0.46105888
• Molar Refractivity: 96.1909 cm^3
• Polarizability: 37.307472 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -1.82
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7