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

• ChemBase ID: 5683
• Molecular Formular: C18H13ClN4
• Molecular Mass: 320.77562
• Monoisotopic Mass: 320.08287412
• SMILES: Clc1c(cccc1)Nc1ncc(n2cncc12)c1ccccc1
• Canonical SMILES: Clc1ccccc1Nc1ncc(n2c1cnc2)c1ccccc1
• InChI: InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
• InChIKey: NNBICZMPIJMWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444526; 160969110
• PubChem CID: 44563262

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8731606
• LogD (pH = 7.4): 3.337747
• Log P: 3.3993876
• Molar Refractivity: 92.798 cm^3
• Polarizability: 36.642403 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.89
• LOG S: -4.97
• Solubility (Water): 3.42e-03 g/l

DETAILS

DrugBank - DB08055

Drug information: experimental