3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 6145
• Molecular Formular: C18H14BrN5
• Molecular Mass: 380.24126
• Monoisotopic Mass: 379.04325747
• SMILES: c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1cnccc1)Br
• Canonical SMILES: Brc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
• InChIKey: SMIZFGZXFDGISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Database IDs

• PubChem SID: 160969570; 99445006
• PubChem CID: 10249180

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4509187
• LogD (pH = 7.4): 3.5226543
• Log P: 3.5236707
• Molar Refractivity: 108.0634 cm^3
• Polarizability: 37.693024 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.77
• LOG S: -4.68
• Solubility (Water): 7.87e-03 g/l

DETAILS

DrugBank - DB08535

Drug information: experimental