2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

• ChemBase ID: 5978
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: n1cc(c2n1c(nc(n2)N1CCN(CC1)CC)Nc1ccccc1)C#N
• Canonical SMILES: CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2
• InChI: InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
• InChIKey: BIFHJPUTQBOBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• Synonyms: 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Database IDs

• PubChem SID: 99444831; 160969403
• PubChem CID: 24779677

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.458667
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8523882
• LogD (pH = 7.4): 2.5261846
• Log P: 2.9374824
• Molar Refractivity: 111.8021 cm^3
• Polarizability: 37.057896 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -3.34
• Solubility (Water): 1.59e-01 g/l

DETAILS

DrugBank - DB08360

Drug information: experimental