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

• ChemBase ID: 186327
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c12c(n(c(n1)NCC(C)C)Cc1ccccc1)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(CNc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)10-19-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20)
• InChIKey: ORUZHWCJDCZNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242237
• PubChem CID: 744739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5801573
• LogD (pH = 7.4): 2.5801587
• Log P: 2.580159
• Molar Refractivity: 97.8551 cm^3
• Polarizability: 35.85639 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds