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

• ChemBase ID: 658532
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H23N5O/c1-14-17-10-16(28-2)5-6-18(17)26-20(14)12-27-9-7-19-21(25-13-24-19)22(27)15-4-3-8-23-11-15/h3-6,8,10-11,13,22,26H,7,9,12H2,1-2H3,(H,24,25)
• InChIKey: GSBLEFLXUJOWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5654137
• LogD (pH = 7.4): 2.3752835
• Log P: 2.426576
• Molar Refractivity: 109.6128 cm^3
• Polarizability: 43.01295 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -0.68
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4