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

• ChemBase ID: 641781
• Molecular Formular: C21H20FN5
• Molecular Mass: 361.4154032
• Monoisotopic Mass: 361.17027389
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H20FN5/c1-13-16-10-15(22)2-3-17(16)26-19(13)11-27-9-6-18-20(25-12-24-18)21(27)14-4-7-23-8-5-14/h2-5,7-8,10,12,21,26H,6,9,11H2,1H3,(H,24,25)
• InChIKey: JOLBCBJZAOXJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8447313
• LogD (pH = 7.4): 2.6747766
• Log P: 2.7269492
• Molar Refractivity: 103.366 cm^3
• Polarizability: 40.124756 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -0.78
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3