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

• ChemBase ID: 635525
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c12nc(c3nc4n(c3)c(ccc4)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cn2c(n1)cccc2C)(C)C
• InChI: InChI=1S/C17H19N5O/c1-10-5-4-6-13-19-12(8-22(10)13)15-20-11-7-17(2,3)9-18-16(23)14(11)21-15/h4-6,8H,7,9H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: GZEBUHCPUFKLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-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: 7,7-dimethyl-2-{5-methylimidazo[1,2-a]pyridin-2-yl}-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-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: 7.593726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6121376
• LogD (pH = 7.4): 1.5200473
• Log P: 1.7029525
• Molar Refractivity: 99.1854 cm^3
• Polarizability: 33.461178 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: 2.77
• LOG S: -3.82
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1