2-[1-(2-methoxyethyl)piperidin-3-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 373815
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2)9-13-14(16(22)18-11-17)20-15(19-13)12-5-4-6-21(10-12)7-8-23-3/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: JCLZXAFQOWNMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7756455
• LogD (pH = 7.4): -0.010742257
• Log P: 0.8691655
• Molar Refractivity: 90.4842 cm^3
• Polarizability: 34.61663 Å^3
• Polar Surface Area: 70.25 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: 1.42
• LOG S: -2.75
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4