N-cyclopentyl-4-[5-(ethanesulfonyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 348847
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: c1(S(=O)(=O)CC)sc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N3O2S2/c1-2-25(22,23)17-8-7-15(24-17)14-11-16(20-12-5-3-4-6-12)21-18-13(14)9-10-19-18/h7-12H,2-6H2,1H3,(H2,19,20,21)
• InChIKey: VHTDJNNOMWXRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[5-(ethanesulfonyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-cyclopentyl-4-[5-(ethanesulfonyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-cyclopentyl-4-[5-(ethylsulfonyl)-2-thienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.930067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4584618
• LogD (pH = 7.4): 3.581575
• Log P: 3.58341
• Molar Refractivity: 101.7159 cm^3
• Polarizability: 41.048653 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -4.96