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

• ChemBase ID: 189234
• Molecular Formular: C12H20ClN5O2
• Molecular Mass: 301.7725
• Monoisotopic Mass: 301.13055259
• SMILES: n1(c(=O)n(c2c(c1=O)[nH]cn2)C)CCN(CC)CC.Cl
• Canonical SMILES: CCN(CCn1c(=O)c2[nH]cnc2n(c1=O)C)CC.Cl
• InChI: InChI=1S/C12H19N5O2.ClH/c1-4-16(5-2)6-7-17-11(18)9-10(14-8-13-9)15(3)12(17)19;/h8H,4-7H2,1-3H3,(H,13,14);1H
• InChIKey: NXINULKBDKVXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245144
• PubChem CID: 12331040

CALCULATED PROPERTIES

• Acid pKa: 7.7827606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2700243
• LogD (pH = 7.4): -1.8316976
• Log P: -1.4807684
• Molar Refractivity: 72.4508 cm^3
• Polarizability: 26.769955 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