N1-{1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl}ethane-1,2-diamine

• ChemBase ID: 313128
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: c1(ccc2c(c1)n1c(c(n2)NCCN)ncc1C)C
• Canonical SMILES: NCCNc1nc2ccc(cc2n2c1ncc2C)C
• InChI: InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
• InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl}ethane-1,2-diamine
• IUPAC Traditional name: N1-{1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl}ethane-1,2-diamine
• Synonyms: bms-345541

Database IDs

• CAS Number: 445430-58-0

CALCULATED PROPERTIES

• Acid pKa: 17.475836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1465282
• LogD (pH = 7.4): -1.2272254
• Log P: 0.9298398
• Molar Refractivity: 78.3832 cm^3
• Polarizability: 29.789873 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: IKK; IκB

Product Information

• Salt Data: Free Base