5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 339190
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1Cc2nc[nH]c2CC1C(=O)O)NCc1cccs1
• InChI: InChI=1S/C14H16N4O3S/c19-13(15-5-9-2-1-3-22-9)7-18-6-11-10(16-8-17-11)4-12(18)14(20)21/h1-3,8,12H,4-7H2,(H,15,19)(H,16,17)(H,20,21)
• InChIKey: VIBDCSJVJRFXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.185594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4622064
• LogD (pH = 7.4): -2.6872573
• Log P: -1.3822714
• Molar Refractivity: 80.4667 cm^3
• Polarizability: 30.89874 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -5.07
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5