1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 352500
• Molecular Formular: C22H22FN5OS
• Molecular Mass: 423.5063832
• Monoisotopic Mass: 423.15290957
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)CSc2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)CSc1ncccn1)C
• InChI: InChI=1S/C22H22FN5OS/c1-15-26-12-19(16-5-7-18(23)8-6-16)21(27-15)17-4-2-11-28(13-17)20(29)14-30-22-24-9-3-10-25-22/h3,5-10,12,17H,2,4,11,13-14H2,1H3
• InChIKey: MOFPRXPVGUEBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• Synonyms: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.726849
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0934374
• LogD (pH = 7.4): 3.0936275
• Log P: 3.0936298
• Molar Refractivity: 116.15 cm^3
• Polarizability: 45.1554 Å^3
• Polar Surface Area: 71.87 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: 2.13
• LOG S: -5.4
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 5