6-{methyl[(3-methylphenyl)methyl]amino}-1-(pent-4-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 642194
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(c(=O)nc([nH]c1=O)N(Cc1cc(ccc1)C)C)n(cn2)CCCC=C
• Canonical SMILES: C=CCCCn1cnc2c1c(=O)nc([nH]c2=O)N(Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-4-5-6-10-25-13-21-16-17(25)19(27)23-20(22-18(16)26)24(3)12-15-9-7-8-14(2)11-15/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3,(H,22,23,26,27)
• InChIKey: CQNVLULKSKZSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{methyl[(3-methylphenyl)methyl]amino}-1-(pent-4-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-{methyl[(3-methylphenyl)methyl]amino}-1-(pent-4-en-1-yl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-[methyl(3-methylbenzyl)amino]-1-(4-penten-1-yl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.604141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6191974
• LogD (pH = 7.4): 2.6168315
• Log P: 2.619228
• Molar Refractivity: 105.1354 cm^3
• Polarizability: 38.791187 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.64
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7