13-amino-11-(4-tert-butylphenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile

• ChemBase ID: 229900
• Molecular Formular: C23H19N5
• Molecular Mass: 365.43046
• Monoisotopic Mass: 365.16404563
• SMILES: n12c(c(c(c(c1N)C#N)c1ccc(C(C)(C)C)cc1)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(c2ccc(cc2)C(C)(C)C)c(C#N)c2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C23H19N5/c1-23(2,3)15-10-8-14(9-11-15)20-16(12-24)21(26)28-19-7-5-4-6-18(19)27-22(28)17(20)13-25/h4-11H,26H2,1-3H3
• InChIKey: PZOAZFGAWYIZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-11-(4-tert-butylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• IUPAC Traditional name: 13-amino-11-(4-tert-butylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• Synonyms: 1-Amino-3-(4-tert-butyl-phenyl)-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile

Database IDs

• MDL Number: MFCD06660644
• PubChem SID: 164285810
• PubChem CID: 3843783

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.300697
• LogD (pH = 7.4): 4.3287463
• Log P: 4.329117
• Molar Refractivity: 111.0911 cm^3
• Polarizability: 43.95045 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%