3-benzyl-7-butyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 231486
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-2-3-9-19-11-17-14-13(19)15(21)18-16(22)20(14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,18,21,22)
• InChIKey: BVJSZBTUHSBXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-butyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-benzyl-7-butyl-1H-purine-2,6-dione
• Synonyms: 3-Benzyl-7-butyl-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD03986432
• PubChem SID: 164287396
• PubChem CID: 4963881

CALCULATED PROPERTIES

• Acid pKa: 9.254866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2789748
• LogD (pH = 7.4): 2.2730954
• Log P: 2.2790506
• Molar Refractivity: 83.4207 cm^3
• Polarizability: 31.032043 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%