Metabolite N1-methyl-2-pyridone-5-carboxamide
- Name
- N1-methyl-2-pyridone-5-carboxamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 68139USC7W
- CAS number
- Not Available
- Weight
- Average: 152.1506
Monoisotopic: 152.05857751 - Chemical Formula
- C7H8N2O2
- InChI Key
- JLQSXXWTCJPCBC-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
- IUPAC Name
- 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
- SMILES
- CN1C=C(C=CC1=O)C(N)=O
- Reactions
- Niacin N1-methyl-2-pyridone-5-carboxamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.0171933 predictedDarkChem Lite v0.1.0 [M-H]- 133.1014933 predictedDarkChem Lite v0.1.0 [M-H]- 133.2966933 predictedDarkChem Lite v0.1.0 [M-H]- 133.0731933 predictedDarkChem Lite v0.1.0 [M-H]- 136.201 predictedDeepCCS 1.0 (2019) [M+H]+ 133.9884933 predictedDarkChem Lite v0.1.0 [M+H]+ 134.8915926 predictedDarkChem Standard v0.1.0 [M+H]+ 133.9547933 predictedDarkChem Lite v0.1.0 [M+H]+ 134.2556933 predictedDarkChem Lite v0.1.0 [M+H]+ 138.44185 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.6460933 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.4506933 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.5077933 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.7917933 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.25304 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0004193
- KEGG Compound
- C05842
- ChemSpider
- 62899
- ChEBI
- 27410
- ChEMBL
- CHEMBL3542314
- ZINC
- ZINC000000895928
- Wikipedia
- N1-Methyl-2-pyridone-5-carboxamide
- Predicted Properties
Property Value Source logP -1.1 Chemaxon pKa (Strongest Acidic) 15.93 Chemaxon pKa (Strongest Basic) -0.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.4 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40.76 m3·mol-1 Chemaxon Polarizability 14.71 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon