N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

• ChemBase ID: 5684
• Molecular Formular: C20H18N4
• Molecular Mass: 314.38372
• Monoisotopic Mass: 314.1531466
• SMILES: Cc1cccc(c1Nc1c2cncn2c(cn1)c1ccccc1)C
• Canonical SMILES: Cc1cccc(c1Nc1ncc(n2c1cnc2)c1ccccc1)C
• InChI: InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
• InChIKey: KKYYLKPGILUPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
• Synonyms: N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

Database IDs

• PubChem SID: 160969111; 99444527
• PubChem CID: 44422489

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.897824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2959087
• LogD (pH = 7.4): 3.7604969
• Log P: 3.8221858
• Molar Refractivity: 98.0756 cm^3
• Polarizability: 38.379883 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.96
• LOG S: -4.89
• Solubility (Water): 4.03e-03 g/l

DETAILS

DrugBank - DB08056

Drug information: experimental