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

• ChemBase ID: 407266
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(C1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C15H24N4O/c1-10(2)8-19-7-5-11(9-19)14-17-12-4-3-6-16-15(20)13(12)18-14/h10-11H,3-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: VTSIMJXGKAESFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2403154
• LogD (pH = 7.4): -0.90584946
• Log P: 0.6872633
• Molar Refractivity: 79.7142 cm^3
• Polarizability: 30.232876 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: 1.24
• LOG S: -2.27
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3