8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 225329
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2[nH]c3c(n2)n(C)c(=O)[nH]c3=O)ccc1OC
• InChI: InChI=1S/C16H19N5O4/c1-21-13-12(14(22)20-16(21)23)18-15(19-13)17-7-6-9-4-5-10(24-2)11(8-9)25-3/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19)(H,20,22,23)
• InChIKey: QUIXMPLVABMVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-methyl-1,7-dihydropurine-2,6-dione

Database IDs

• PubChem SID: 164281239
• PubChem CID: 5218263

CALCULATED PROPERTIES

• Acid pKa: 8.188752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8610397
• LogD (pH = 7.4): 0.8048984
• Log P: 0.8618222
• Molar Refractivity: 91.9989 cm^3
• Polarizability: 33.621548 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds