4-(4-methanesulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 855233
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: S(=O)(=O)(c1ccc(c2c3c(nc(c2)N)[nH]cc3)cc1)C
• Canonical SMILES: Nc1cc(c2ccc(cc2)S(=O)(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H13N3O2S/c1-20(18,19)10-4-2-9(3-5-10)12-8-13(15)17-14-11(12)6-7-16-14/h2-8H,1H3,(H3,15,16,17)
• InChIKey: WFJDUSOQTBPQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[4-(methylsulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8083435
• LogD (pH = 7.4): 1.4533587
• Log P: 1.4748629
• Molar Refractivity: 79.0939 cm^3
• Polarizability: 32.041004 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -2.35
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 2