13-(3,5-dimethylphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 251118
• Molecular Formular: C21H17N3
• Molecular Mass: 311.37978
• Monoisotopic Mass: 311.14224756
• SMILES: c12n(c(cc(c1C#N)C)c1cc(cc(c1)C)C)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H17N3/c1-13-8-14(2)10-16(9-13)20-11-15(3)17(12-22)21-23-18-6-4-5-7-19(18)24(20)21/h4-11H,1-3H3
• InChIKey: CKHRRVWQVFBWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(3,5-dimethylphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 13-(3,5-dimethylphenyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 1-(3,5-dimethylphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD04621534
• PubChem SID: 164307028
• PubChem CID: 3271806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.087079
• LogD (pH = 7.4): 5.1273246
• Log P: 5.1278644
• Molar Refractivity: 97.751 cm^3
• Polarizability: 39.040367 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.057

Product Information

• Purity: 95%