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

• ChemBase ID: 129160
• Molecular Formular: C16H16Cl3N5O
• Molecular Mass: 400.69014
• Monoisotopic Mass: 399.0420432
• SMILES: Clc1cc(Cl)cc(c1Cl)C1=NC2C(N1)C1=NC(CN1C(=O)N2C)CC
• Canonical SMILES: CCC1CN2C(=N1)C1NC(=NC1N(C2=O)C)c1cc(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C16H16Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8,12,14H,3,6H2,1-2H3,(H,21,22)
• InChIKey: CEXIRRQWHTZMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-1H,3aH,4H,5H,7H,8H,9bH-imidazo[2,1-f]purin-5-one
• IUPAC Traditional name: 8-ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-1H,3aH,7H,8H,9bH-imidazo[2,1-f]purin-5-one
• Synonyms: PSB-10; PSB-10

Database IDs

• PubChem SID: 162223457
• PubChem CID: 71308259
• Wikipedia Title: PSB-10

CALCULATED PROPERTIES

• Acid pKa: 13.66867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3773966
• LogD (pH = 7.4): 3.4026291
• Log P: 3.40296
• Molar Refractivity: 96.7133 cm^3
• Polarizability: 37.291634 Å^3
• Polar Surface Area: 60.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true