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

• ChemBase ID: 316075
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H24N4O2/c1-21-9-3-7-19-8-5-11(10-19)14-17-12-4-2-6-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: UMJDJNLKTVRLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.327816
• LogD (pH = 7.4): -1.756199
• Log P: -0.46432707
• Molar Refractivity: 81.8789 cm^3
• Polarizability: 30.943495 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.67
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5