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

• ChemBase ID: 702163
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c12c([nH]c(n1)CCCN1CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCCN1CCCC1)(C)C
• InChI: InChI=1S/C16H26N4O/c1-16(2)10-12-14(15(21)17-11-16)19-13(18-12)6-5-9-20-7-3-4-8-20/h3-11H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LQJIMMCNOGFQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.946578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.111095
• LogD (pH = 7.4): -0.75282454
• Log P: 0.9203471
• Molar Refractivity: 84.2928 cm^3
• Polarizability: 32.07326 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: 1.73
• LOG S: -2.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4