methyl 2-({4-[1-(2-acetamidoacetyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate

• ChemBase ID: 384908
• Molecular Formular: C22H25FN4O4S
• Molecular Mass: 460.5217032
• Monoisotopic Mass: 460.15805452
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CNC(=O)C)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)CNC(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O4S/c1-14(28)24-11-19(29)27-9-3-4-16(12-27)21-18(15-5-7-17(23)8-6-15)10-25-22(26-21)32-13-20(30)31-2/h5-8,10,16H,3-4,9,11-13H2,1-2H3,(H,24,28)
• InChIKey: BXZLYXFUPGPVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-[1-(2-acetamidoacetyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({4-[1-(2-acetamidoacetyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• Synonyms: methyl {[4-[1-(N-acetylglycyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-pyrimidinyl]thio}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3547089
• LogD (pH = 7.4): 1.3547211
• Log P: 1.3547239
• Molar Refractivity: 119.0196 cm^3
• Polarizability: 46.8172 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -4.81
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 7