6-methyl-2-({1-[3-(3-methylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 669185
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CC(C1)Oc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-5-4-6-14(7-11)24-15-9-21(10-15)17(23)13(3)25-18-19-12(2)8-16(22)20-18/h4-8,13,15H,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: RZLZDUWCDREMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({1-[3-(3-methylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-({1-[3-(3-methylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-({1-methyl-2-[3-(3-methylphenoxy)-1-azetidinyl]-2-oxoethyl}thio)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4882
• LogD (pH = 7.4): 2.469498
• Log P: 2.4884458
• Molar Refractivity: 98.7244 cm^3
• Polarizability: 37.581966 Å^3
• Polar Surface Area: 71.0 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: 2.6
• LOG S: -4.04
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5