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

• ChemBase ID: 418501
• Molecular Formular: C17H29N5O2S
• Molecular Mass: 367.50946
• Monoisotopic Mass: 367.20419619
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C17H29N5O2S/c1-17(2,3)12-22-9-6-19-15(24)13(22)11-14(23)18-7-10-25-16-20-5-8-21(16)4/h5,8,13H,6-7,9-12H2,1-4H3,(H,18,23)(H,19,24)
• InChIKey: TXZNGRYBJGZLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1230965
• LogD (pH = 7.4): 0.588593
• Log P: 0.8390597
• Molar Refractivity: 100.589 cm^3
• Polarizability: 39.143787 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: 2.16
• LOG S: -1.86
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8