4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 399930
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12nc(c3n[nH]c(=O)c4c3cccc4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c(=O)c2c1cccc2)(C)C
• InChI: InChI=1S/C17H17N5O2/c1-17(2)7-11-13(16(24)18-8-17)20-14(19-11)12-9-5-3-4-6-10(9)15(23)22-21-12/h3-6H,7-8H2,1-2H3,(H,18,24)(H,19,20)(H,22,23)
• InChIKey: HJFTXUXSGPNCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-2H-phthalazin-1-one
• Synonyms: 7,7-dimethyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7038255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4244684
• LogD (pH = 7.4): 0.8780705
• Log P: 1.4475057
• Molar Refractivity: 89.0159 cm^3
• Polarizability: 32.74487 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.73
• LOG S: -3.04
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 1