4-N,5-N-dimethyl-1H-imidazole-4,5-dicarboxamide

• ChemBase ID: 179819
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: c1(c(C(=O)NC)[nH]cn1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]cnc1C(=O)NC
• InChI: InChI=1S/C7H10N4O2/c1-8-6(12)4-5(7(13)9-2)11-3-10-4/h3H,1-2H3,(H,8,12)(H,9,13)(H,10,11)
• InChIKey: FDMDLNWXKUUKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,5-N-dimethyl-1H-imidazole-4,5-dicarboxamide
• IUPAC Traditional name: 4-N,5-N-dimethyl-1H-imidazole-4,5-dicarboxamide
• Synonyms: Norantiffein

Database IDs

• CAS Number: 3691-03-0
• PubChem SID: 164235729
• PubChem CID: 101504

CALCULATED PROPERTIES

• Acid pKa: 6.6362243
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7183484
• LogD (pH = 7.4): -2.3218062
• Log P: -1.69074
• Molar Refractivity: 46.4685 cm^3
• Polarizability: 16.645191 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Psychostimulant; Psychotonic