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

• ChemBase ID: 546999
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c12nc([nH]c1CCCNC2=O)CCCN1CCCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCN1CCCCCC1
• InChI: InChI=1S/C16H26N4O/c21-16-15-13(7-5-9-17-16)18-14(19-15)8-6-12-20-10-3-1-2-4-11-20/h1-12H2,(H,17,21)(H,18,19)
• InChIKey: FYKUHTFBSNWJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9726715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0364332
• LogD (pH = 7.4): -0.9298691
• Log P: 1.0128043
• Molar Refractivity: 84.6251 cm^3
• Polarizability: 32.073315 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.87
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4