N-(2H3)methylpyridine-2-carboxamide

• ChemBase ID: 174273
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1cnc(cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccccn1
• InChI: InChI=1S/C7H8N2O/c1-8-7(10)6-4-2-3-5-9-6/h2-5H,1H3,(H,8,10)
• InChIKey: HXXAUIXTYRHFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methylpyridine-2-carboxamide
• IUPAC Traditional name: N-(^2H₃)methylpyridine-2-carboxamide
• Synonyms: N-(Methyl-d3)-2-pyridinecarboxamide; N-Methylpicolinamide-d3; N-Methyl Picolinamide-d3

Database IDs

• PubChem SID: 164230183
• PubChem CID: 71750571

CALCULATED PROPERTIES

• Acid pKa: 14.486521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21572228
• LogD (pH = 7.4): 0.21573982
• Log P: 0.21574007
• Molar Refractivity: 37.5042 cm^3
• Polarizability: 14.116556 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326292

Labelled N-Methyl Picolinamide (M326290). N-Substituted picolinamides as drowsiness-free central muscle relaxants.

REFERENCES

• Takahashi, H., et al.: Bioorg. Med. Chem. Lett., 19, 5436 (2009)