6-[(4-chlorophenyl)amino]-1-[2-(ethylsulfanyl)ethyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 666752
• Molecular Formular: C16H16ClN5O2S
• Molecular Mass: 377.84854
• Monoisotopic Mass: 377.07132346
• SMILES: c12c(c(=O)nc([nH]c2=O)Nc2ccc(Cl)cc2)n(cn1)CCSCC
• Canonical SMILES: CCSCCn1cnc2c1c(=O)nc([nH]c2=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H16ClN5O2S/c1-2-25-8-7-22-9-18-12-13(22)15(24)21-16(20-14(12)23)19-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H2,19,20,21,23,24)
• InChIKey: GASWVUANOXKBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-chlorophenyl)amino]-1-[2-(ethylsulfanyl)ethyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-[(4-chlorophenyl)amino]-1-[2-(ethylsulfanyl)ethyl]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-[(4-chlorophenyl)amino]-1-[2-(ethylthio)ethyl]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.116142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2106965
• LogD (pH = 7.4): 2.203471
• Log P: 2.21079
• Molar Refractivity: 99.9551 cm^3
• Polarizability: 36.7401 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.51
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6