1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 668458
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O/c1-20-9-12(13-4-2-3-5-16(13)20)8-17(22)21-7-6-14-15(10-21)19-11-18-14/h2-5,9,11H,6-8,10H2,1H3,(H,18,19)
• InChIKey: SKROBYXOGNHFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(1-methylindol-3-yl)ethanone
• Synonyms: 5-[(1-methyl-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46119916
• LogD (pH = 7.4): 0.9758335
• Log P: 0.99250484
• Molar Refractivity: 85.3071 cm^3
• Polarizability: 33.386597 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.29
• LOG S: -2.45
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2