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

• ChemBase ID: 369729
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H19N5O2/c1-9-3-4-11-16(10(9)2)21-15(20-11)7-22-6-13-12(18-8-19-13)5-14(22)17(23)24/h3-4,8,14H,5-7H2,1-2H3,(H,18,19)(H,20,21)(H,23,24)
• InChIKey: XKFLGQZCFHYCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.878241
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.31690094
• LogD (pH = 7.4): -1.0777596
• Log P: -0.23048286
• Molar Refractivity: 89.0932 cm^3
• Polarizability: 35.08737 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.86
• LOG S: -5.23
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3