4-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine

• ChemBase ID: 675177
• Molecular Formular: C12H12F3N3OS
• Molecular Mass: 303.3033896
• Monoisotopic Mass: 303.06531768
• SMILES: c12c(N3CC(C(F)(F)F)OCC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3OS/c1-7-4-8-10(16-6-17-11(8)20-7)18-2-3-19-9(5-18)12(13,14)15/h4,6,9H,2-3,5H2,1H3
• InChIKey: AJWHZXCSEXGPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• Synonyms: 6-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4284616
• LogD (pH = 7.4): 3.4378266
• Log P: 3.4379473
• Molar Refractivity: 70.0082 cm^3
• Polarizability: 25.56388 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.28
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2