5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 629865
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C16H17N3O3S/c1-21-13-5-3-4-6-14(13)22-12-9-19(10-12)15(20)11-7-17-16(23-2)18-8-11/h3-8,12H,9-10H2,1-2H3
• InChIKey: ATGIKIHHSVKFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0293486
• LogD (pH = 7.4): 2.0293515
• Log P: 2.0293515
• Molar Refractivity: 89.0156 cm^3
• Polarizability: 33.908577 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.36
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5