2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 850126
• Molecular Formular: C14H14F2N4O2
• Molecular Mass: 308.2833664
• Monoisotopic Mass: 308.10848215
• SMILES: c1(c(c(ccc1OC)CNCC(=O)Nc1nccnc1)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNCC(=O)Nc1cnccn1
• InChI: InChI=1S/C14H14F2N4O2/c1-22-10-3-2-9(13(15)14(10)16)6-18-8-12(21)20-11-7-17-4-5-19-11/h2-5,7,18H,6,8H2,1H3,(H,19,20,21)
• InChIKey: JDAXGEGELVXAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-[(2,3-difluoro-4-methoxybenzyl)amino]-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8932678
• LogD (pH = 7.4): 0.5461181
• Log P: 0.7307251
• Molar Refractivity: 76.5636 cm^3
• Polarizability: 28.370468 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.52
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6