3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide

• ChemBase ID: 126068
• Molecular Formular: C13H14ClN7O
• Molecular Mass: 319.74956
• Monoisotopic Mass: 319.09483578
• SMILES: Clc1nc(C(=O)N/C(=N/Cc2ccccc2)/N)c(nc1N)N
• Canonical SMILES: N/C(=N\Cc1ccccc1)/NC(=O)c1nc(Cl)c(nc1N)N
• InChI: InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
• InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide
• IUPAC Traditional name: benzamil
• Synonyms: Benzamil

Database IDs

• CAS Number: 2898-76-2
• PubChem SID: 162220409
• PubChem CID: 108107
• CHEMBL: 212579
• Chemspider ID: 97202
• KEGG ID: C13751
• MeSH Name: benzamil
• Wikipedia Title: Benzamil

CALCULATED PROPERTIES

• Acid pKa: 11.412138
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.334862
• LogD (pH = 7.4): 1.4509763
• Log P: 1.4527167
• Molar Refractivity: 86.2756 cm^3
• Polarizability: 30.823843 Å^3
• Polar Surface Area: 145.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true