2,4-bis(4-methylpiperazin-1-yl)-3H-1,5-benzodiazepine

• ChemBase ID: 162351
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1ccc2c(c1)N=C(CC(=N2)N1CCN(CC1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1=Nc2ccccc2N=C(C1)N1CCN(CC1)C
• InChI: InChI=1S/C19H28N6/c1-22-7-11-24(12-8-22)18-15-19(25-13-9-23(2)10-14-25)21-17-6-4-3-5-16(17)20-18/h3-6H,7-15H2,1-2H3
• InChIKey: WJRMOKYTESYRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(4-methylpiperazin-1-yl)-3H-1,5-benzodiazepine
• IUPAC Traditional name: 2,4-bis(4-methylpiperazin-1-yl)-3H-1,5-benzodiazepine
• Synonyms: 2,4-Bis(4-methyl-1-piperazinyl)-3H-1,5-benzodiazepine

Database IDs

• CAS Number: 733811-07-9
• PubChem SID: 162256486
• PubChem CID: 11724837

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8922107
• LogD (pH = 7.4): 0.3932959
• Log P: 1.0930122
• Molar Refractivity: 106.5484 cm^3
• Polarizability: 38.82451 Å^3
• Polar Surface Area: 37.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B485980

Non-steroidal inhibitor of fungal 17β-hydroxysteroid dehydrogenase.

REFERENCES

• Zivec, M. et al.; J. Enzym. Inhib. Med. Chem. 22, 29 (2007)