2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 324546
• Molecular Formular: C15H14F3N5S
• Molecular Mass: 353.3653696
• Monoisotopic Mass: 353.09220113
• SMILES: c12c(c(nc(n1)C)NCCc1nc(C(F)(F)F)cc(n1)C)ccs2
• Canonical SMILES: Cc1nc(CCNc2nc(C)nc3c2ccs3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5S/c1-8-7-11(15(16,17)18)23-12(20-8)3-5-19-13-10-4-6-24-14(10)22-9(2)21-13/h4,6-7H,3,5H2,1-2H3,(H,19,21,22)
• InChIKey: PBWFSFWORSQJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.578693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7412198
• LogD (pH = 7.4): 3.8765144
• Log P: 3.8785498
• Molar Refractivity: 86.8269 cm^3
• Polarizability: 31.303755 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.6
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4