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

• ChemBase ID: 189432
• Molecular Formular: C12H20ClN5O2
• Molecular Mass: 301.7725
• Monoisotopic Mass: 301.13055259
• SMILES: n1(c2c(c(=O)n(c1=O)C)[nH]cn2)CCN(CC)CC.Cl
• Canonical SMILES: CCN(CCn1c(=O)n(C)c(=O)c2c1nc[nH]2)CC.Cl
• InChI: InChI=1S/C12H19N5O2.ClH/c1-4-16(5-2)6-7-17-10-9(13-8-14-10)11(18)15(3)12(17)19;/h8H,4-7H2,1-3H3,(H,13,14);1H
• InChIKey: CRHKJNHHEMLVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245342
• PubChem CID: 52993654

CALCULATED PROPERTIES

• Acid pKa: 7.63846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9387062
• LogD (pH = 7.4): -1.3472046
• Log P: -1.0716118
• Molar Refractivity: 72.4508 cm^3
• Polarizability: 26.769861 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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