N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 370944
• Molecular Formular: C15H14N8OS
• Molecular Mass: 354.38966
• Monoisotopic Mass: 354.10112811
• SMILES: c1(c2c3sccc3ncn2)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H14N8OS/c1-2-23-19-6-12(21-23)20-13(24)8-22-7-10(5-18-22)14-15-11(3-4-25-15)16-9-17-14/h3-7,9H,2,8H2,1H3,(H,20,21,24)
• InChIKey: WXBJOQJIXFMFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}pyrazol-1-yl)acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-thieno[3,2-d]pyrimidin-4-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3882259
• LogD (pH = 7.4): 1.3881022
• Log P: 1.3882569
• Molar Refractivity: 116.614 cm^3
• Polarizability: 36.502594 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -2.83
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 7