5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 446674
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: N1(C(=O)c2n(c3c(c2)cc(cc3)OC)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-21-14-4-3-11(26-2)5-10(14)6-15(21)17(23)22-8-13-12(19-9-20-13)7-16(22)18(24)25/h3-6,9,16H,7-8H2,1-2H3,(H,19,20)(H,24,25)
• InChIKey: OPZSMEWBDFVSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(5-methoxy-1-methylindole-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4208462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9089932
• LogD (pH = 7.4): -2.132733
• Log P: -0.831913
• Molar Refractivity: 93.4263 cm^3
• Polarizability: 36.22996 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.47
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3