3-phenyl-N-[2-(pyrazin-2-yl)ethyl]prop-2-ynamide

• ChemBase ID: 769108
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: C(#Cc1ccccc1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(C#Cc1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C15H13N3O/c19-15(7-6-13-4-2-1-3-5-13)18-9-8-14-12-16-10-11-17-14/h1-5,10-12H,8-9H2,(H,18,19)
• InChIKey: XQGSVHJHVOHLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[2-(pyrazin-2-yl)ethyl]prop-2-ynamide
• IUPAC Traditional name: 3-phenyl-N-[2-(pyrazin-2-yl)ethyl]prop-2-ynamide
• Synonyms: 3-phenyl-N-[2-(2-pyrazinyl)ethyl]-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1765457
• LogD (pH = 7.4): 1.1765499
• Log P: 1.1765501
• Molar Refractivity: 69.6432 cm^3
• Polarizability: 27.43463 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -4.06
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5