N-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 826020
• Molecular Formular: C12H17N5O2S
• Molecular Mass: 295.36068
• Monoisotopic Mass: 295.11029581
• SMILES: S(=O)(=O)(NC1CCN(c2c3c(ncn2)[nH]cc3)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H17N5O2S/c1-20(18,19)16-9-3-6-17(7-4-9)12-10-2-5-13-11(10)14-8-15-12/h2,5,8-9,16H,3-4,6-7H2,1H3,(H,13,14,15)
• InChIKey: CSONEPPNAXDBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7574522
• LogD (pH = 7.4): -0.45162153
• Log P: -0.2564759
• Molar Refractivity: 76.9301 cm^3
• Polarizability: 29.892029 Å^3
• Polar Surface Area: 90.98 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: -0.11
• LOG S: -2.57
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2