2-[2-(4-ethylpiperazin-1-yl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 598404
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c12c([nH]c(n1)CCN1CCN(CC1)CC)CC(CNC2=O)(C)C
• Canonical SMILES: CCN1CCN(CC1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H29N5O/c1-4-21-7-9-22(10-8-21)6-5-14-19-13-11-17(2,3)12-18-16(23)15(13)20-14/h4-12H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: KRVIMYQYGBQKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.823106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1798437
• LogD (pH = 7.4): -0.43755743
• Log P: 0.5849877
• Molar Refractivity: 92.7955 cm^3
• Polarizability: 35.440918 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -3.1
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4