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

• ChemBase ID: 837586
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(sc(c2nocc2)cc1)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2ccc(s2)c2nocc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16N4O2S/c1-22-9-7-18-16-10-12(11-4-6-19-17(11)20-16)14-2-3-15(24-14)13-5-8-23-21-13/h2-6,8,10H,7,9H2,1H3,(H2,18,19,20)
• InChIKey: FJNABWGDHCLZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.895027 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.932117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8830204
• LogD (pH = 7.4): 3.0579643
• Log P: 3.060758
• Molar Refractivity: 94.5074 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.83