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

• ChemBase ID: 229896
• Molecular Formular: C20H13N5
• Molecular Mass: 323.35072
• Monoisotopic Mass: 323.11709544
• SMILES: n12c(c(c(c(c1N)C#N)c1ccc(cc1)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(c2ccc(cc2)C)c(C#N)c2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C20H13N5/c1-12-6-8-13(9-7-12)18-14(10-21)19(23)25-17-5-3-2-4-16(17)24-20(25)15(18)11-22/h2-9H,23H2,1H3
• InChIKey: FNESYDFRCQEEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01572665
• PubChem SID: 164285806
• PubChem CID: 699043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2690458
• LogD (pH = 7.4): 3.297111
• Log P: 3.2974818
• Molar Refractivity: 97.4664 cm^3
• Polarizability: 38.411713 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%