6-(cyclohexylamino)-1-(pyridin-3-ylmethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 697357
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c12c(ncn2Cc2cnccc2)c(=O)[nH]c(nc1=O)NC1CCCCC1
• Canonical SMILES: O=c1nc(NC2CCCCC2)[nH]c(=O)c2c1n(cn2)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O2/c25-16-14-15(24(11-20-14)10-12-5-4-8-19-9-12)17(26)23-18(22-16)21-13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10H2,(H2,21,22,23,25,26)
• InChIKey: LYUIKXPLMAXFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylamino)-1-(pyridin-3-ylmethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-(cyclohexylamino)-1-(pyridin-3-ylmethyl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-(cyclohexylamino)-1-(3-pyridinylmethyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7090225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7951767
• LogD (pH = 7.4): 0.9563906
• Log P: 0.96094877
• Molar Refractivity: 95.1381 cm^3
• Polarizability: 35.683517 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -1.98
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4