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

• ChemBase ID: 530446
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12nc(c3nc4n(c3)cccc4)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-17-7-3-2-6-14(17)13-10-15-19(21(27)22-11-13)25-20(24-15)16-12-26-9-5-4-8-18(26)23-16/h2-9,12-13H,10-11H2,1H3,(H,22,27)(H,24,25)
• InChIKey: JQDRODFUZYWSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.163959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.019624
• LogD (pH = 7.4): 2.0406096
• Log P: 2.101523
• Molar Refractivity: 116.1958 cm^3
• Polarizability: 40.046707 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -5.41
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3