3-benzyl-7-[2-(diethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione dihydrochloride

• ChemBase ID: 189188
• Molecular Formular: C18H25Cl2N5O2
• Molecular Mass: 414.3294
• Monoisotopic Mass: 413.13853043
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CCN(CC)CC)Cc1ccccc1.Cl.Cl
• Canonical SMILES: CCN(CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)CC.Cl.Cl
• InChI: InChI=1S/C18H23N5O2.2ClH/c1-3-21(4-2)10-11-22-13-19-16-15(22)17(24)20-18(25)23(16)12-14-8-6-5-7-9-14;;/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,24,25);2*1H
• InChIKey: QHDUXIFIHPTEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[2-(diethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione dihydrochloride
• IUPAC Traditional name: 3-benzyl-7-[2-(diethylamino)ethyl]-1H-purine-2,6-dione dihydrochloride

Database IDs

• PubChem SID: 164245098
• PubChem CID: 45596122

CALCULATED PROPERTIES

• Acid pKa: 8.89969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6211388
• LogD (pH = 7.4): -0.16998099
• Log P: 1.0270553
• Molar Refractivity: 97.0634 cm^3
• Polarizability: 36.23463 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds