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

• ChemBase ID: 188827
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CCN(C)C)Cc1ccccc1.Cl
• Canonical SMILES: CN(CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)C.Cl
• InChI: InChI=1S/C16H19N5O2.ClH/c1-19(2)8-9-20-11-17-14-13(20)15(22)18-16(23)21(14)10-12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H,18,22,23);1H
• InChIKey: JHTTVGLELUDUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244737
• PubChem CID: 24747728

CALCULATED PROPERTIES

• Acid pKa: 9.362068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0509348
• LogD (pH = 7.4): -0.35125634
• Log P: 0.6069632
• Molar Refractivity: 87.5662 cm^3
• Polarizability: 32.561188 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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