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

• ChemBase ID: 5237
• Molecular Formular: C18H15BrN5+
• Molecular Mass: 381.2492
• Monoisotopic Mass: 380.05108251
• SMILES: Brc1cc(ccc1)c1cc([n+]2[nH]ccc2n1)NCc1ccncc1
• Canonical SMILES: Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2
• InChI: InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
• InChIKey: WSIQKQLAGWVKSL-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium
• IUPAC Traditional name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium
• Synonyms: (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE

Database IDs

• PubChem SID: 99444066; 160968666
• PubChem CID: 5327130

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54065526
• LogD (pH = 7.4): 0.70706093
• Log P: 0.64950293
• Molar Refractivity: 118.7067 cm^3
• Polarizability: 37.937466 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.06
• LOG S: -5.44
• Solubility (Water): 1.51e-03 g/l

DETAILS

DrugBank - DB07595

Drug information: experimental