6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 553234
• Molecular Formular: C20H21FN4OS
• Molecular Mass: 384.4703432
• Monoisotopic Mass: 384.14201053
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2nc(cs2)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C20H21FN4OS/c1-13-22-17(9-19(26)23-13)15-3-2-8-25(10-15)11-20-24-18(12-27-20)14-4-6-16(21)7-5-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,22,23,26)
• InChIKey: KAQANXGAFWRZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.004801325
• LogD (pH = 7.4): 1.7669486
• Log P: 2.2972586
• Molar Refractivity: 104.7191 cm^3
• Polarizability: 40.72271 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.04
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4