2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-N-(2-methylpropyl)-2-oxoacetamide

• ChemBase ID: 447650
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(C(=O)C(=O)NCC(C)C)Cc2n(cnc2)CCC1
• Canonical SMILES: CC(CNC(=O)C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C13H20N4O2/c1-10(2)6-15-12(18)13(19)16-4-3-5-17-9-14-7-11(17)8-16/h7,9-10H,3-6,8H2,1-2H3,(H,15,18)
• InChIKey: GFYBNKUZDKTQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-N-(2-methylpropyl)-2-oxoacetamide
• IUPAC Traditional name: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-N-(2-methylpropyl)-2-oxoacetamide
• Synonyms: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-N-isobutyl-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1667185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79928327
• LogD (pH = 7.4): -0.35665736
• Log P: -0.32419035
• Molar Refractivity: 71.7553 cm^3
• Polarizability: 27.278309 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.61
• LOG S: -1.92
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3