5-amino-2-(1H-imidazol-1-yl)-N-methylbenzamide

• ChemBase ID: 120866
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(c(n2cncc2)ccc(c1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(N)ccc1n1cncc1
• InChI: InChI=1S/C11H12N4O/c1-13-11(16)9-6-8(12)2-3-10(9)15-5-4-14-7-15/h2-7H,12H2,1H3,(H,13,16)
• InChIKey: IYLZZAQHAPUCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(1H-imidazol-1-yl)-N-methylbenzamide
• IUPAC Traditional name: 5-amino-2-(imidazol-1-yl)-N-methylbenzamide
• Synonyms: 5-amino-2-(1H-imidazol-1-yl)-N-methylbenzamide

Database IDs

• PubChem SID: 162215219
• PubChem CID: 56763259

CALCULATED PROPERTIES

• Acid pKa: 15.251975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2859148
• LogD (pH = 7.4): -0.6624736
• Log P: -0.6247
• Molar Refractivity: 72.6819 cm^3
• Polarizability: 23.225777 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true