1-methanesulfonyl-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase ID: 348154
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: S(=O)(=O)(N1CCN(c2nc3[nH]ccc3cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H16N4O2S/c1-19(17,18)16-8-6-15(7-9-16)11-3-2-10-4-5-13-12(10)14-11/h2-5H,6-9H2,1H3,(H,13,14)
• InChIKey: IMPZNOKXGCPZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC Traditional name: 1-methanesulfonyl-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• Synonyms: 6-[4-(methylsulfonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03760093
• LogD (pH = 7.4): 0.47957715
• Log P: 0.49335155
• Molar Refractivity: 73.6046 cm^3
• Polarizability: 28.918674 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.06
• LOG S: -2.61
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1