2-(4-bromophenyl)-4-propyl-1H,3aH,4H,5H,7H,8H,9bH-imidazo[2,1-f]purin-5-one

• ChemBase ID: 127979
• Molecular Formular: C16H18BrN5O
• Molecular Mass: 376.25102
• Monoisotopic Mass: 375.06947222
• SMILES: CCCN1C(=O)N2C(=NCC2)C2C1N=C(c1ccc(cc1)Br)N2
• Canonical SMILES: CCCN1C2N=C(NC2C2=NCCN2C1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C16H18BrN5O/c1-2-8-21-15-12(14-18-7-9-22(14)16(21)23)19-13(20-15)10-3-5-11(17)6-4-10/h3-6,12,15H,2,7-9H2,1H3,(H,19,20)
• InChIKey: OLRSEPJSXUABDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4-propyl-1H,3aH,4H,5H,7H,8H,9bH-imidazo[2,1-f]purin-5-one
• IUPAC Traditional name: 2-(4-bromophenyl)-4-propyl-1H,3aH,7H,8H,9bH-imidazo[2,1-f]purin-5-one
• Synonyms: KF-26777; KF-26777

Database IDs

• PubChem SID: 162222295
• PubChem CID: 71308227
• Wikipedia Title: KF-26777

CALCULATED PROPERTIES

• Acid pKa: 13.671105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0111606
• LogD (pH = 7.4): 2.2948856
• Log P: 2.2998116
• Molar Refractivity: 90.2515 cm^3
• Polarizability: 34.317955 Å^3
• Polar Surface Area: 60.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true