2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 341976
• Molecular Formular: C12H13N5O2S
• Molecular Mass: 291.32892
• Monoisotopic Mass: 291.07899568
• SMILES: c12c(nc(nc1ccs2)C)NCCOc1nonc1C
• Canonical SMILES: Cc1nc(NCCOc2nonc2C)c2c(n1)ccs2
• InChI: InChI=1S/C12H13N5O2S/c1-7-12(17-19-16-7)18-5-4-13-11-10-9(3-6-20-10)14-8(2)15-11/h3,6H,4-5H2,1-2H3,(H,13,14,15)
• InChIKey: NAPXITPXSABLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}thieno[3,2-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.883099
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0669222
• LogD (pH = 7.4): 2.155068
• Log P: 2.1563165
• Molar Refractivity: 76.6499 cm^3
• Polarizability: 28.511106 Å^3
• Polar Surface Area: 85.96 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: 2.95
• LOG S: -3.92
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 5