N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline

• ChemBase ID: 3641
• Molecular Formular: C27H29N7
• Molecular Mass: 451.56606
• Monoisotopic Mass: 451.24844396
• SMILES: CN1CCN(CC1)c1ccc2[nH]c(nc2c1)c1ccc2[nH]c(nc2c1)c1ccc(cc1)N(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: VMCOQLKKSNQANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline
• IUPAC Traditional name: N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline
• Synonyms: 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

Database IDs

• PubChem SID: 160967079; 46508638
• PubChem CID: 448202

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.67146
• LogD (pH = 7.4): 5.413936
• Log P: 5.9541297
• Molar Refractivity: 157.8425 cm^3
• Polarizability: 55.009758 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.71
• LOG S: -4.26
• Solubility (Water): 2.50e-02 g/l

DETAILS

DrugBank - DB04011

Drug information: experimental