N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase ID: 353636
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-21(11-13-10-18-4-5-19-13)16(23)9-15-17(24)20-6-7-22(15)12-14-3-2-8-25-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,20,24)
• InChIKey: CXKCKZWLDPJCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide
• Synonyms: N-methyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(2-pyrazinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5105017
• LogD (pH = 7.4): -0.5579975
• Log P: -0.5113222
• Molar Refractivity: 94.2466 cm^3
• Polarizability: 36.610096 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: 0.21
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6