2,2-dimethylpropyl 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxylate

• ChemBase ID: 680143
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c12n(cnc2)CCCN(C(=O)OCC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)OCC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)9-18-12(17)15-5-4-6-16-10-14-7-11(16)8-15/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: YBLNZMFQUGLACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
• IUPAC Traditional name: 2,2-dimethylpropyl 5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
• Synonyms: 2,2-dimethylpropyl 6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8218105
• LogD (pH = 7.4): 1.2643512
• Log P: 1.296774
• Molar Refractivity: 69.2632 cm^3
• Polarizability: 26.740921 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -2.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3