5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 313781
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(=O)[nH]c(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)N1CCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN3O2/c1-10(2)15-19-9-13(16(22)20-15)17(23)21-8-7-14(21)11-3-5-12(18)6-4-11/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,20,22)
• InChIKey: QUAUWZMMDUAHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.702123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7772254
• LogD (pH = 7.4): 1.7587935
• Log P: 1.7774677
• Molar Refractivity: 83.6366 cm^3
• Polarizability: 31.725628 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.23
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3