6-(2-chlorophenyl)-2-{3-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 782652
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CC(C2)O)ccc1)c1c(Cl)cccc1
• Canonical SMILES: OC1CN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O2/c21-17-7-2-1-6-16(17)18-9-19(26)23-20(22-18)14-5-3-4-13(8-14)10-24-11-15(25)12-24/h1-9,15,25H,10-12H2,(H,22,23,26)
• InChIKey: NRRNVYCDMYJICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-2-{3-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-chlorophenyl)-2-{3-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-(2-chlorophenyl)-2-{3-[(3-hydroxyazetidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.792776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4133607
• LogD (pH = 7.4): 2.3275955
• Log P: 2.3865767
• Molar Refractivity: 103.0443 cm^3
• Polarizability: 38.958824 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.33
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4