6-(4-methylpiperazin-1-yl)-1-(3-phenoxypropyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 502522
• Molecular Formular: C20H24N6O3
• Molecular Mass: 396.44296
• Monoisotopic Mass: 396.19098866
• SMILES: c12c(c(=O)nc([nH]c1=O)N1CCN(CC1)C)n(cn2)CCCOc1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1nc(=O)c2c(c(=O)[nH]1)ncn2CCCOc1ccccc1
• InChI: InChI=1S/C20H24N6O3/c1-24-9-11-25(12-10-24)20-22-18(27)16-17(19(28)23-20)26(14-21-16)8-5-13-29-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,22,23,27,28)
• InChIKey: CTKCMRLDUGEQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)-1-(3-phenoxypropyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)-1-(3-phenoxypropyl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-(4-methyl-1-piperazinyl)-1-(3-phenoxypropyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597174
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.91090566
• LogD (pH = 7.4): 0.3546511
• Log P: 0.46798256
• Molar Refractivity: 108.4306 cm^3
• Polarizability: 40.623676 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -3.02
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 6