2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase ID: 1540
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: c1(ccc2c(c1)nc(Cc1[nH]c3ccccc3n1)[nH]2)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
• InChIKey: KKJYVDXDZURHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide
• Synonyms: Hemi-Babim

Database IDs

• PubChem SID: 160964997; 46508018
• PubChem CID: 1282

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.474936
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.95446837
• LogD (pH = 7.4): -0.5784807
• Log P: 1.4550084
• Molar Refractivity: 94.1913 cm^3
• Polarizability: 34.056038 Å^3
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.86
• LOG S: -4.03
• Solubility (Water): 2.74e-02 g/l

DETAILS

DrugBank - DB01767

Drug information: experimental