5-acetyl-2-methyl-1H-imidazole-4-carboxamide

• ChemBase ID: 274954
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(c([nH]c(n1)C)C(=O)C)C(=O)N
• Canonical SMILES: Cc1[nH]c(c(n1)C(=O)N)C(=O)C
• InChI: InChI=1S/C7H9N3O2/c1-3(11)5-6(7(8)12)10-4(2)9-5/h1-2H3,(H2,8,12)(H,9,10)
• InChIKey: LLRRIULRWVSUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-methyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-acetyl-2-methyl-1H-imidazole-4-carboxamide
• Synonyms: 5-acetyl-2-methyl-1H-imidazole-4-carboxamide

Database IDs

• MDL Number: MFCD18839030
• PubChem SID: 164330864
• PubChem CID: 54593436

CALCULATED PROPERTIES

• Acid pKa: 7.381229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3138316
• LogD (pH = 7.4): -1.5662544
• Log P: -1.3080202
• Molar Refractivity: 42.4402 cm^3
• Polarizability: 15.588568 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.442

Product Information

• Purity: 95%