1-(2-methanesulfonylethyl)-N-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase ID: 729864
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: S(=O)(=O)(CCN1CCC(Nc2nc3[nH]ccc3cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)CCN1CCC(CC1)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H22N4O2S/c1-22(20,21)11-10-19-8-5-13(6-9-19)17-14-3-2-12-4-7-16-15(12)18-14/h2-4,7,13H,5-6,8-11H2,1H3,(H2,16,17,18)
• InChIKey: ZITDKMVTHAAQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-N-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-N-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• Synonyms: N-{1-[2-(methylsulfonyl)ethyl]piperidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5057955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7047964
• LogD (pH = 7.4): -0.09874098
• Log P: -0.0044682478
• Molar Refractivity: 88.966 cm^3
• Polarizability: 34.81556 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -1.27
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5