5-[2-(3,4,5-trimethoxyphenyl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 401804
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CC(=O)N2Cc3nc[nH]c3CC2C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C18H21N3O6/c1-25-14-4-10(5-15(26-2)17(14)27-3)6-16(22)21-8-12-11(19-9-20-12)7-13(21)18(23)24/h4-5,9,13H,6-8H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: VTLSAQRIGSSFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4,5-trimethoxyphenyl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(3,4,5-trimethoxyphenyl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9078429
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5020218
• LogD (pH = 7.4): -2.722588
• Log P: -1.374916
• Molar Refractivity: 94.5434 cm^3
• Polarizability: 36.452988 Å^3
• Polar Surface Area: 113.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.09
• LOG S: -3.17
• Polar Surface Area: 113.98 Å^2
• Rotatable Bonds: 6