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

• ChemBase ID: 569944
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-11(2)8-21-6-5-12(9-21)15-19-13-7-17(3,4)10-18-16(22)14(13)20-15/h11-12H,5-10H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: GISCXAKAHYNHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4971725
• LogD (pH = 7.4): -0.16230422
• Log P: 1.4252605
• Molar Refractivity: 88.5839 cm^3
• Polarizability: 33.912514 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.36
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3