N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

• ChemBase ID: 5685
• Molecular Formular: C22H23ClN6
• Molecular Mass: 406.91122
• Monoisotopic Mass: 406.16727245
• SMILES: Clc1cccc(C)c1Nc1c2cncn2c2c(n1)ccc(c2)N1CCN[C@@H](C)C1
• Canonical SMILES: C[C@@H]1NCCN(C1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1
• InChIKey: VWJPPYCULHDHBB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
• Synonyms: N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

Database IDs

• PubChem SID: 99444528; 160969112
• PubChem CID: 46937119

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12850562
• LogD (pH = 7.4): 1.9156197
• Log P: 3.7390013
• Molar Refractivity: 118.384 cm^3
• Polarizability: 46.087765 Å^3
• Polar Surface Area: 57.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -4.79
• Solubility (Water): 6.57e-03 g/l

DETAILS

DrugBank - DB08057

Drug information: experimental