5-amino-2-(1H-imidazol-1-yl)-N-(propan-2-yl)benzamide

• ChemBase ID: 120868
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(C(=O)NC(C)C)c(n2cncc2)ccc(c1)N
• Canonical SMILES: CC(NC(=O)c1cc(N)ccc1n1cncc1)C
• InChI: InChI=1S/C13H16N4O/c1-9(2)16-13(18)11-7-10(14)3-4-12(11)17-6-5-15-8-17/h3-9H,14H2,1-2H3,(H,16,18)
• InChIKey: PSHHRZUHFYDUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215221
• PubChem CID: 56762137

CALCULATED PROPERTIES

• Acid pKa: 15.433021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53252286
• LogD (pH = 7.4): 0.093097076
• Log P: 0.1309
• Molar Refractivity: 81.8493 cm^3
• Polarizability: 26.907911 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true