2-(3-{2-amino-3-cyano-7-methyl-5H,7H-thieno[3,4-b]pyridin-4-yl}phenoxy)acetamide

• ChemBase ID: 632377
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c12c(c(c(nc1C(SC2)C)N)C#N)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OCC(=O)N)CSC2C
• InChI: InChI=1S/C17H16N4O2S/c1-9-16-13(8-24-9)15(12(6-18)17(20)21-16)10-3-2-4-11(5-10)23-7-14(19)22/h2-5,9H,7-8H2,1H3,(H2,19,22)(H2,20,21)
• InChIKey: GQIBKJLJYIVXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-amino-3-cyano-7-methyl-5H,7H-thieno[3,4-b]pyridin-4-yl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{2-amino-3-cyano-7-methyl-5H,7H-thieno[3,4-b]pyridin-4-yl}phenoxy)acetamide
• Synonyms: 2-[3-(2-amino-3-cyano-7-methyl-5,7-dihydrothieno[3,4-b]pyridin-4-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4985821
• LogD (pH = 7.4): 1.4989496
• Log P: 1.4989543
• Molar Refractivity: 94.3122 cm^3
• Polarizability: 36.772842 Å^3
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.12
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 4