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

• ChemBase ID: 540833
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cnc2n1cccc2C
• InChI: InChI=1S/C15H15N5O/c1-9-4-3-7-20-11(8-17-14(9)20)13-18-10-5-2-6-16-15(21)12(10)19-13/h3-4,7-8H,2,5-6H2,1H3,(H,16,21)(H,18,19)
• InChIKey: ZINFIJXPYFFBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.31818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47396994
• LogD (pH = 7.4): 0.75857675
• Log P: 0.80798966
• Molar Refractivity: 90.4567 cm^3
• Polarizability: 29.768398 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: 1.74
• LOG S: -3.74
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1