2-{imidazo[1,2-a]pyridin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 578586
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nc1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cnc2n1cccc2
• InChI: InChI=1S/C14H13N5O/c20-14-12-9(4-3-6-15-14)17-13(18-12)10-8-16-11-5-1-2-7-19(10)11/h1-2,5,7-8H,3-4,6H2,(H,15,20)(H,17,18)
• InChIKey: QDYIPCZNACENGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.32457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06730881
• LogD (pH = 7.4): 0.24845769
• Log P: 0.2945683
• Molar Refractivity: 85.4155 cm^3
• Polarizability: 28.006058 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -3.17
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1