1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 122223
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(=O)c(c(cc(n1N)C)C)C(=O)N
• Canonical SMILES: NC(=O)c1c(C)cc(n(c1=O)N)C
• InChI: InChI=1S/C8H11N3O2/c1-4-3-5(2)11(10)8(13)6(4)7(9)12/h3H,10H2,1-2H3,(H2,9,12)
• InChIKey: QPDHTGKDQLWVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-amino-4,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• PubChem SID: 162216576
• PubChem CID: 351288

CALCULATED PROPERTIES

• Acid pKa: 15.82167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0556674
• LogD (pH = 7.4): -1.0539019
• Log P: -1.0538794
• Molar Refractivity: 50.527 cm^3
• Polarizability: 18.134293 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true