7-(3-bromophenyl)-5-[(pyridin-4-ylmethyl)amino]-3H-1,3,4$l^{5},8-[1$l^{5},2,4]triazolo[1,5-a]pyrimidin-4-ylium

• ChemBase ID: 4226
• Molecular Formular: C17H14BrN6+
• Molecular Mass: 382.23726
• Monoisotopic Mass: 381.04633148
• SMILES: Brc1cc(ccc1)c1cc([n+]2[nH]cnc2n1)NCc1ccncc1
• Canonical SMILES: Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)nc[nH]2
• InChI: InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
• InChIKey: YWBFPKPWMSWWEA-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-bromophenyl)-5-[(pyridin-4-ylmethyl)amino]-3H-1,3,4$l^{5},8-[1$l^{5},2,4]triazolo[1,5-a]pyrimidin-4-ylium
• IUPAC Traditional name: @triazolopyrimidine
• Synonyms: TRIAZOLOPYRIMIDINE

Database IDs

• PubChem SID: 160967658; 46505862
• PubChem CID: 5327131

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2965565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26478732
• LogD (pH = 7.4): 1.0929561
• Log P: 0.6580903
• Molar Refractivity: 117.9128 cm^3
• Polarizability: 37.097908 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.7
• LOG S: -4.9
• Solubility (Water): 5.29e-03 g/l

DETAILS

DrugBank - DB04669

Drug information: experimental