1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-methylbut-2-en-1-one

• ChemBase ID: 574949
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c12n(cnc2)CCCN(C(=O)C=C(C)C)C1
• Canonical SMILES: CC(=CC(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C12H17N3O/c1-10(2)6-12(16)14-4-3-5-15-9-13-7-11(15)8-14/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: YSJMYAYWNUPQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-methylbut-2-en-1-one
• Synonyms: 8-(3-methyl-2-butenoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.033630576
• LogD (pH = 7.4): 0.4090002
• Log P: 0.44146815
• Molar Refractivity: 64.1005 cm^3
• Polarizability: 23.95048 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.23
• LOG S: -2.31
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1