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

• ChemBase ID: 6146
• Molecular Formular: C18H14BrN5
• Molecular Mass: 380.24126
• Monoisotopic Mass: 379.04325747
• SMILES: c1(c2n(nc1)c(cc(c2)c1ccccc1)NCc1cncnc1)Br
• Canonical SMILES: Brc1cnn2c1cc(cc2NCc1cncnc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
• InChIKey: IBUPHWYGVDAASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969571; 99445007
• PubChem CID: 10317619

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2821488
• LogD (pH = 7.4): 3.2821922
• Log P: 3.282193
• Molar Refractivity: 109.4609 cm^3
• Polarizability: 38.34604 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.82
• Solubility (Water): 5.77e-03 g/l

DETAILS

DrugBank - DB08536

Drug information: experimental