Metabolite N1-methyl-4-pyridone-5-carboxamide
- Name
- N1-methyl-4-pyridone-5-carboxamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- VE4S15CI8D
- CAS number
- Not Available
- Weight
- Average: 152.1506
Monoisotopic: 152.05857751 - Chemical Formula
- C7H8N2O2
- InChI Key
- KTLRWTOPTKGYQY-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)
- IUPAC Name
- 1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
- SMILES
- CN1C=CC(=O)C(=C1)C(N)=O
- Reactions
- Niacin N1-methyl-4-pyridone-5-carboxamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.4176933 predictedDarkChem Lite v0.1.0 [M-H]- 132.5811933 predictedDarkChem Lite v0.1.0 [M-H]- 132.5120933 predictedDarkChem Lite v0.1.0 [M-H]- 129.83334 predictedDeepCCS 1.0 (2019) [M+H]+ 133.5199933 predictedDarkChem Lite v0.1.0 [M+H]+ 133.2764933 predictedDarkChem Lite v0.1.0 [M+H]+ 133.4706933 predictedDarkChem Lite v0.1.0 [M+H]+ 131.97308 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.7342933 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.5878933 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.8448933 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.29076 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0004194
- KEGG Compound
- C05843
- ChemSpider
- 389671
- ChEBI
- 27838
- ChEMBL
- CHEMBL3542326
- ZINC
- ZINC000000895930
- Predicted Properties
Property Value Source logP -0.56 Chemaxon pKa (Strongest Acidic) 15.73 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.4 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40.81 m3·mol-1 Chemaxon Polarizability 14.7 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