5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 510664
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-16(21)15-14-11(17-9-18-14)3-4-19(15)8-10-1-2-12-13(7-10)23-6-5-22-12/h1-2,7,9,15H,3-6,8H2,(H,17,18)(H,20,21)
• InChIKey: LOOJVOSGEUMOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.54005086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0792298
• LogD (pH = 7.4): -1.380249
• Log P: -0.98803294
• Molar Refractivity: 81.8809 cm^3
• Polarizability: 31.531157 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.01
• LOG S: -3.58
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3