6-[benzyl(methyl)amino]-1-[(4-ethenylphenyl)methyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 595105
• Molecular Formular: C23H21N5O2
• Molecular Mass: 399.44514
• Monoisotopic Mass: 399.16952494
• SMILES: c12c(c(=O)[nH]c(nc1=O)N(Cc1ccccc1)C)ncn2Cc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)Cn1cnc2c1c(=O)nc([nH]c2=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H21N5O2/c1-3-16-9-11-18(12-10-16)14-28-15-24-19-20(28)22(30)26-23(25-21(19)29)27(2)13-17-7-5-4-6-8-17/h3-12,15H,1,13-14H2,2H3,(H,25,26,29,30)
• InChIKey: NFUGNEVZYAFDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[benzyl(methyl)amino]-1-[(4-ethenylphenyl)methyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-[benzyl(methyl)amino]-1-[(4-ethenylphenyl)methyl]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-[benzyl(methyl)amino]-1-(4-vinylbenzyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.602753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1024714
• LogD (pH = 7.4): 3.100098
• Log P: 3.1025019
• Molar Refractivity: 115.8744 cm^3
• Polarizability: 42.99973 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -4.2
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6