6-(diethylamino)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 608860
• Molecular Formular: C14H18F3N5O2
• Molecular Mass: 345.3202296
• Monoisotopic Mass: 345.1412595
• SMILES: c12c(c(=O)nc([nH]c1=O)N(CC)CC)n(cn2)CCCC(F)(F)F
• Canonical SMILES: CCN(c1nc(=O)c2c(c(=O)[nH]1)ncn2CCCC(F)(F)F)CC
• InChI: InChI=1S/C14H18F3N5O2/c1-3-21(4-2)13-19-11(23)9-10(12(24)20-13)22(8-18-9)7-5-6-14(15,16)17/h8H,3-7H2,1-2H3,(H,19,20,23,24)
• InChIKey: JEKKMBIPUMYQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-(diethylamino)-1-(4,4,4-trifluorobutyl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-(diethylamino)-1-(4,4,4-trifluorobutyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1445005
• LogD (pH = 7.4): 1.1421998
• Log P: 1.14453
• Molar Refractivity: 81.117 cm^3
• Polarizability: 29.064896 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.23
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6