3-amino-5,6-dimethylpyrazine-2-carboxamide

• ChemBase ID: 803961
• Molecular Formular: C7H10N4O
• Molecular Mass: 166.1805
• Monoisotopic Mass: 166.08546096
• SMILES: c1(c(nc(c(n1)C)C)C(=O)N)N
• Canonical SMILES: NC(=O)c1nc(C)c(nc1N)C
• InChI: InChI=1S/C7H10N4O/c1-3-4(2)11-6(8)5(10-3)7(9)12/h1-2H3,(H2,8,11)(H2,9,12)
• InChIKey: MCSGKEKHSKXIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 3-amino-5,6-dimethylpyrazine-2-carboxamide
• Synonyms: 3-AMINO-5,6-DIMETHYLPYRAZINE-2-CARBOXAMIDE

Database IDs

• CAS Number: 68884-02-6

CALCULATED PROPERTIES

• Acid pKa: 13.997935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54741365
• LogD (pH = 7.4): -0.54733735
• Log P: -0.5473365
• Molar Refractivity: 44.6475 cm^3
• Polarizability: 16.107769 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%