N-(pyrazin-2-yl)-2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}acetamide

• ChemBase ID: 865070
• Molecular Formular: C10H13N7OS
• Molecular Mass: 279.32152
• Monoisotopic Mass: 279.09022907
• SMILES: n1c([nH]nc1)SCCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C10H13N7OS/c18-9(16-8-5-11-1-2-13-8)6-12-3-4-19-10-14-7-15-17-10/h1-2,5,7,12H,3-4,6H2,(H,13,16,18)(H,14,15,17)
• InChIKey: PBYMDFZMPOBNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrazin-2-yl)-2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(pyrazin-2-yl)-2-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}acetamide
• Synonyms: N-pyrazin-2-yl-2-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2794266
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9546297
• LogD (pH = 7.4): -1.5130322
• Log P: -1.5231911
• Molar Refractivity: 74.4409 cm^3
• Polarizability: 27.290323 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.01
• LOG S: -2.54
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 7