3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

• ChemBase ID: 4831
• Molecular Formular: C19H16BrN5O
• Molecular Mass: 410.26724
• Monoisotopic Mass: 409.05382216
• SMILES: c1(c2n(nc1)c(cc(n2)c1c(cccc1)C)NCc1c[n+](ccc1)[O-])Br
• Canonical SMILES: [O-][n+]1cccc(c1)CNc1cc(nc2n1ncc2Br)c1ccccc1C
• InChI: InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
• InChIKey: DXUJQXZHHGJMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate
• Synonyms: 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

Database IDs

• PubChem SID: 99443650; 160968263
• PubChem CID: 11304412

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7768264
• LogD (pH = 7.4): 2.776934
• Log P: 2.7769353
• Molar Refractivity: 116.7941 cm^3
• Polarizability: 39.94649 Å^3
• Polar Surface Area: 67.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.07
• LOG S: -5.11
• Solubility (Water): 3.18e-03 g/l

DETAILS

DrugBank - DB07179

Drug information: experimental