5-methanesulfonyl-4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpyrimidine

• ChemBase ID: 828371
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-11-17-8-15(24(3,20)21)16(18-11)19-9-12(10-19)23-14-7-5-4-6-13(14)22-2/h4-8,12H,9-10H2,1-3H3
• InChIKey: IGOZYHQSLFHOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpyrimidine
• Synonyms: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-5-(methylsulfonyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.544281
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5296599
• LogD (pH = 7.4): 1.5298724
• Log P: 1.5298752
• Molar Refractivity: 90.809 cm^3
• Polarizability: 35.068558 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.18
• LOG S: -3.58
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5