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

• ChemBase ID: 523897
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c12c(c(=O)nc([nH]c1=O)N1CCN(CC1)C)n(cn2)CCCC(C)C
• Canonical SMILES: CC(CCCn1cnc2c1c(=O)nc([nH]c2=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12(2)5-4-6-23-11-18-13-14(23)16(25)20-17(19-15(13)24)22-9-7-21(3)8-10-22/h11-12H,4-10H2,1-3H3,(H,19,20,24,25)
• InChIKey: GGARJTYUPVLWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5594282
• LogD (pH = 7.4): 0.7061286
• Log P: 0.81946
• Molar Refractivity: 96.0362 cm^3
• Polarizability: 35.874386 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.93
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 5