2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[3-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 839797
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(SC)ccc1)CN(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)COc1ccc(cc1CN(C)C)c1ncccn1
• InChI: InChI=1S/C22H24N4O2S/c1-26(2)14-17-12-16(22-23-10-5-11-24-22)8-9-20(17)28-15-21(27)25-18-6-4-7-19(13-18)29-3/h4-13H,14-15H2,1-3H3,(H,25,27)
• InChIKey: NUSCTCQTWGKGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[3-(methylsulfanyl)phenyl]acetamide
• Synonyms: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[3-(methylthio)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.499537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3062385
• LogD (pH = 7.4): 3.0842674
• Log P: 3.805881
• Molar Refractivity: 130.2601 cm^3
• Polarizability: 45.90061 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.42
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6