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

• ChemBase ID: 525207
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: S(=O)(=O)(c1ccc(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O2S/c1-27(25,26)16-7-5-14(6-8-16)18-12-19(24-20-17(18)9-11-22-20)23-13-15-4-2-3-10-21-15/h2-12H,13H2,1H3,(H2,22,23,24)
• InChIKey: GZQIVIUNOIOBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.863301
• LogD (pH = 7.4): 2.3525445
• Log P: 2.3648396
• Molar Refractivity: 106.5208 cm^3
• Polarizability: 42.584053 Å^3
• Polar Surface Area: 87.74 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: 1.42
• LOG S: -1.87
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5