2-[(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)dihydroxymethyl]-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase ID: 3909
• Molecular Formular: C17H16N8O2
• Molecular Mass: 364.36134
• Monoisotopic Mass: 364.13962179
• SMILES: NC(=N)c1ccc2nc([nH]c2c1)C(O)(O)c1[nH]c2ccc(cc2n1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]c(n2)C(c1nc2c([nH]1)ccc(c2)C(=N)N)(O)O
• InChI: InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
• InChIKey: ZLAHDRAQCSQPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)dihydroxymethyl]-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC Traditional name: 2-[(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)dihydroxymethyl]-3H-1,3-benzodiazole-5-carboximidamide
• Synonyms: Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

Database IDs

• PubChem SID: 160967344; 46509181
• PubChem CID: 2384; 2385

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.629143
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -4.8615746
• LogD (pH = 7.4): -4.5577188
• Log P: -2.2446573
• Molar Refractivity: 118.7444 cm^3
• Polarizability: 39.00723 Å^3
• Polar Surface Area: 197.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.3
• LOG S: -3.86
• Solubility (Water): 6.10e-02 g/l

DETAILS

DrugBank - DB04301

Drug information: experimental