5-acetyl-N,N,2-trimethyl-1H-imidazole-4-carboxamide

• ChemBase ID: 274956
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(c([nH]c(n1)C)C(=O)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C(=O)C)C)C
• InChI: InChI=1S/C9H13N3O2/c1-5(13)7-8(9(14)12(3)4)11-6(2)10-7/h1-4H3,(H,10,11)
• InChIKey: OAETVTKPOLQXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N,N,2-trimethyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-acetyl-N,N,2-trimethyl-1H-imidazole-4-carboxamide
• Synonyms: 5-acetyl-N,N,2-trimethyl-1H-imidazole-4-carboxamide

Database IDs

• MDL Number: MFCD18839032
• PubChem SID: 164330866
• PubChem CID: 54593438

CALCULATED PROPERTIES

• Acid pKa: 8.30031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86209124
• LogD (pH = 7.4): -0.9054972
• Log P: -0.86066806
• Molar Refractivity: 52.2336 cm^3
• Polarizability: 19.234327 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.107

Product Information

• Purity: 95%