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

• ChemBase ID: 1479
• Molecular Formular: C17H16N8
• Molecular Mass: 332.36254
• Monoisotopic Mass: 332.14979255
• SMILES: NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(=N)N)[nH]c2c1
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cc(cc2)C(=N)N
• InChI: InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
• InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160964938; 46505413
• PubChem CID: 2386; 2387

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.935011
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -4.3975616
• LogD (pH = 7.4): -4.0601487
• Log P: -0.22268943
• Molar Refractivity: 115.8638 cm^3
• Polarizability: 37.71784 Å^3
• Polar Surface Area: 157.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.03
• LOG S: -4.48
• Solubility (Water): 1.35e-02 g/l

DETAILS

DrugBank - DB01705

Drug information: experimental