N-(propan-2-yl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase ID: 755388
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C11H18N4O/c1-9(2)13-11(16)14-4-3-5-15-8-12-6-10(15)7-14/h6,8-9H,3-5,7H2,1-2H3,(H,13,16)
• InChIKey: NRWNZVFCTXHLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC Traditional name: N-isopropyl-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• Synonyms: N-isopropyl-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7563387
• LogD (pH = 7.4): -0.31375307
• Log P: -0.2813076
• Molar Refractivity: 62.2381 cm^3
• Polarizability: 23.501709 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.22
• LOG S: -2.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1