5-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 783208
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1c(C(=O)O)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C17H19N3O6/c1-25-9-3-10(16(21)22)11(15(4-9)26-2)6-20-7-13-12(18-8-19-13)5-14(20)17(23)24/h3-4,8,14H,5-7H2,1-2H3,(H,18,19)(H,21,22)(H,23,24)
• InChIKey: WOUVNQWMJIRGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(2-carboxy-4,6-dimethoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.5858699
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.784183
• LogD (pH = 7.4): -5.637152
• Log P: -3.1509674
• Molar Refractivity: 90.9559 cm^3
• Polarizability: 34.74067 Å^3
• Polar Surface Area: 124.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 0.48
• LOG S: -4.32
• Polar Surface Area: 124.98 Å^2
• Rotatable Bonds: 6