1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 614755
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C16H19N5O2S/c22-15(12-2-1-9-24-12)20-5-7-21(8-6-20)16(23)14-13-11(3-4-17-14)18-10-19-13/h1-2,9-10,14,17H,3-8H2,(H,18,19)
• InChIKey: OIAHLBFMGQPXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 4-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5667684
• LogD (pH = 7.4): -0.40423247
• Log P: -0.29841805
• Molar Refractivity: 90.5135 cm^3
• Polarizability: 34.242004 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.87
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2