3-benzyl-7-[3-(dimethylamino)propyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase ID: 189194
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CCCN(C)C)Cc1ccccc1.Cl
• Canonical SMILES: CN(CCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)C.Cl
• InChI: InChI=1S/C17H21N5O2.ClH/c1-20(2)9-6-10-21-12-18-15-14(21)16(23)19-17(24)22(15)11-13-7-4-3-5-8-13;/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,23,24);1H
• InChIKey: SSLQDBSGCKBNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[3-(dimethylamino)propyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC Traditional name: 3-benzyl-7-[3-(dimethylamino)propyl]-1H-purine-2,6-dione hydrochloride

Database IDs

• PubChem SID: 164245104
• PubChem CID: 24747727

CALCULATED PROPERTIES

• Acid pKa: 9.11157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.381204
• LogD (pH = 7.4): -1.2084277
• Log P: 0.10167089
• Molar Refractivity: 92.4316 cm^3
• Polarizability: 34.39752 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds