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

• ChemBase ID: 127066
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: O=c1n(c2ncn(c2c(=O)n1C)CCN(C)C)C
• Canonical SMILES: CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3
• InChIKey: CMKUGKVVUUGBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: dimethazan
• Synonyms: 1,3-dimethyl-7-(2-dimethylaminoethyl)xanthine7-(2-dimethylaminoethyl)theophylline; Dimethazan

Database IDs

• CAS Number: 519-30-2
• PubChem SID: 162221389
• PubChem CID: 10612
• Chemspider ID: 10167
• Unique Ingredient Identifier: H943V308AD
• Wikipedia Title: Dimethazan

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.552939
• LogD (pH = 7.4): -1.8478394
• Log P: -0.5270011
• Molar Refractivity: 67.8503 cm^3
• Polarizability: 24.86392 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only