1,4-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione

• ChemBase ID: 183702
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c12c(n(cn1)C)C(=O)NCC(=O)N2C
• Canonical SMILES: CN1C(=O)CNC(=O)c2c1ncn2C
• InChI: InChI=1S/C8H10N4O2/c1-11-4-10-7-6(11)8(14)9-3-5(13)12(7)2/h4H,3H2,1-2H3,(H,9,14)
• InChIKey: UFQDANCKMBZYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• IUPAC Traditional name: 1,4-dimethyl-6H,7H-imidazo[4,5-e][1,4]diazepine-5,8-dione

Database IDs

• PubChem SID: 164239612
• PubChem CID: 606618

CALCULATED PROPERTIES

• Acid pKa: 14.147117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5297221
• LogD (pH = 7.4): -1.5296685
• Log P: -1.5296676
• Molar Refractivity: 49.4954 cm^3
• Polarizability: 17.869688 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds