2-(2-methyl-1H-indol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 548500
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2cc([nH]c2cc1)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C16H16N4O/c1-9-7-11-8-10(4-5-12(11)18-9)15-19-13-3-2-6-17-16(21)14(13)20-15/h4-5,7-8,18H,2-3,6H2,1H3,(H,17,21)(H,19,20)
• InChIKey: UYDBMXWHINVXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.870359
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8853841
• LogD (pH = 7.4): 1.8739119
• Log P: 1.8865869
• Molar Refractivity: 91.8958 cm^3
• Polarizability: 32.021633 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.28
• LOG S: -3.19
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1