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

• ChemBase ID: 487688
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c12nc(c3nc4n(c3)c(ccc4)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C15H15N5O/c1-9-4-2-6-12-17-11(8-20(9)12)14-18-10-5-3-7-16-15(21)13(10)19-14/h2,4,6,8H,3,5,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: YENIAINYWNEVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.605556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8692287
• LogD (pH = 7.4): 0.7807965
• Log P: 0.9599788
• Molar Refractivity: 90.3157 cm^3
• Polarizability: 29.78185 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: -2.73
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1