1-N-(1H-imidazol-2-yl)-4-N-{4-[(1H-imidazol-2-yl)amino]phenyl}benzene-1,4-diamine

• ChemBase ID: 5954
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(ccc(cc1)Nc1ccc(cc1)Nc1[nH]ccn1)Nc1[nH]ccn1
• Canonical SMILES: c1cnc([nH]1)Nc1ccc(cc1)Nc1ccc(cc1)Nc1ncc[nH]1
• InChI: InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
• InChIKey: JHMXUERQMCJRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1H-imidazol-2-yl)-4-N-{4-[(1H-imidazol-2-yl)amino]phenyl}benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(1H-imidazol-2-yl)-4-N-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
• Synonyms: N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

Database IDs

• PubChem SID: 160969379; 99444802
• PubChem CID: 11370952

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885404
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.3463265
• LogD (pH = 7.4): 2.709292
• Log P: 3.4245832
• Molar Refractivity: 96.3728 cm^3
• Polarizability: 36.1455 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.08
• LOG S: -4.39
• Solubility (Water): 1.35e-02 g/l

DETAILS

DrugBank - DB08331

Drug information: experimental