8-[benzyl(methyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 188645
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12c(n(c(n1)N(Cc1ccccc1)C)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(CCn1c(nc2c1c(=O)[nH]c(=O)n2C)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)10-11-24-15-16(23(4)19(26)21-17(15)25)20-18(24)22(3)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,21,25,26)
• InChIKey: UBPVNLMRBMSXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[benzyl(methyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[benzyl(methyl)amino]-3-methyl-7-(3-methylbutyl)-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164244555
• PubChem CID: 983228

CALCULATED PROPERTIES

• Acid pKa: 9.486572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3583188
• LogD (pH = 7.4): 3.3548605
• Log P: 3.3583634
• Molar Refractivity: 101.8712 cm^3
• Polarizability: 37.69078 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds