2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase ID: 4024
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: NC(=N)c1ccc2nc([nH]c2c1)c1ccc[nH]c1=O
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]c(n2)c1ccc[nH]c1=O
• InChI: InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)
• InChIKey: PUOKYJMONGPAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC Traditional name: 2-(2-oxo-1H-pyridin-3-yl)-3H-1,3-benzodiazole-5-carboximidamide
• Synonyms: 2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine

Database IDs

• PubChem SID: 46506935; 160967459
• PubChem CID: 5353309; 5353308

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.784437
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.147881
• LogD (pH = 7.4): -2.2379906
• Log P: -2.36504
• Molar Refractivity: 82.5576 cm^3
• Polarizability: 27.613064 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.08
• LOG S: -3.14
• Solubility (Water): 2.10e-01 g/l

DETAILS

DrugBank - DB04442

Drug information: experimental