ethyl 3-({5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}amino)propanoate

• ChemBase ID: 612998
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c12n(cnc2)CCCN(C(=O)NCCC(=O)OCC)C1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H20N4O3/c1-2-20-12(18)4-5-15-13(19)16-6-3-7-17-10-14-8-11(17)9-16/h8,10H,2-7,9H2,1H3,(H,15,19)
• InChIKey: NLEYAKDNKKQFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}amino)propanoate
• IUPAC Traditional name: ethyl 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonylamino}propanoate
• Synonyms: ethyl N-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3120236
• LogD (pH = 7.4): -0.869438
• Log P: -0.8369925
• Molar Refractivity: 73.3724 cm^3
• Polarizability: 28.008812 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -2.68
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5