N-(pyrazin-2-yl)-2-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}acetamide

• ChemBase ID: 491419
• Molecular Formular: C10H13N7OS
• Molecular Mass: 279.32152
• Monoisotopic Mass: 279.09022907
• SMILES: n1[nH]c(cn1)SCCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCSc1cnn[nH]1
• InChI: InChI=1S/C10H13N7OS/c18-9(15-8-5-11-1-2-13-8)6-12-3-4-19-10-7-14-17-16-10/h1-2,5,7,12H,3-4,6H2,(H,13,15,18)(H,14,16,17)
• InChIKey: RLNVYLYBAOHHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.406467
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2914746
• LogD (pH = 7.4): -1.7782761
• Log P: -1.7309912
• Molar Refractivity: 73.4038 cm^3
• Polarizability: 27.28402 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: -0.35
• LOG S: -2.25
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 7