2-{[2-(ethylsulfanyl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 557813
• Molecular Formular: C10H16N4OS
• Molecular Mass: 240.32524
• Monoisotopic Mass: 240.10448215
• SMILES: N(C(=O)CNCCSCC)c1nccnc1
• Canonical SMILES: CCSCCNCC(=O)Nc1cnccn1
• InChI: InChI=1S/C10H16N4OS/c1-2-16-6-5-12-8-10(15)14-9-7-11-3-4-13-9/h3-4,7,12H,2,5-6,8H2,1H3,(H,13,14,15)
• InChIKey: CQINTYJKBZPZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(ethylsulfanyl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[2-(ethylsulfanyl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[2-(ethylthio)ethyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5521545
• LogD (pH = 7.4): -0.81799066
• Log P: -0.07608146
• Molar Refractivity: 66.9787 cm^3
• Polarizability: 25.383047 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.55
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7