3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

• ChemBase ID: 6147
• Molecular Formular: C18H14BrN5
• Molecular Mass: 380.24126
• Monoisotopic Mass: 379.04325747
• SMILES: c1(n2c(nc1)c(cc(c2)c1ccccc1)NCc1cncnc1)Br
• Canonical SMILES: Brc1cnc2n1cc(cc2NCc1cncnc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2
• InChIKey: LZLKFNBMXXLTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
• IUPAC Traditional name: 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
• Synonyms: 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

Database IDs

• PubChem SID: 160969572; 99445008
• PubChem CID: 10249182

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7330618
• LogD (pH = 7.4): 2.1394367
• Log P: 2.1496239
• Molar Refractivity: 99.9481 cm^3
• Polarizability: 37.72923 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.98
• LOG S: -4.78
• Solubility (Water): 6.34e-03 g/l

DETAILS

DrugBank - DB08537

Drug information: experimental