N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 413237
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCSc1nccn1C
• InChI: InChI=1S/C18H24N6O2S/c1-23-8-5-22-18(23)27-10-7-20-16(25)11-15-17(26)21-6-9-24(15)13-14-3-2-4-19-12-14/h2-5,8,12,15H,6-7,9-11,13H2,1H3,(H,20,25)(H,21,26)
• InChIKey: JUAZLLOJIIBUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.603422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0424453
• LogD (pH = 7.4): -0.29479548
• Log P: -0.2764436
• Molar Refractivity: 104.9024 cm^3
• Polarizability: 40.476955 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -1.74
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8