5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 513320
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(nc2c(n1C)cccc2)CN1C(Cc2c(nc[nH]2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-20-13-5-3-2-4-10(13)19-15(20)8-21-7-12-11(17-9-18-12)6-14(21)16(22)23/h2-5,9,14H,6-8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: FICNDGTUJSFIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.890715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8152049
• LogD (pH = 7.4): -1.936336
• Log P: -0.9209473
• Molar Refractivity: 83.9075 cm^3
• Polarizability: 33.323223 Å^3
• Polar Surface Area: 87.04 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: 1.5
• LOG S: -4.82
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 3