5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 551885
• Molecular Formular: C21H22FN5O2
• Molecular Mass: 395.4300832
• Monoisotopic Mass: 395.17575319
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H22FN5O2/c1-13-23-11-16(21(29)25-13)10-19(28)27-7-5-14(6-8-27)20-18(12-24-26-20)15-3-2-4-17(22)9-15/h2-4,9,11-12,14H,5-8,10H2,1H3,(H,24,26)(H,23,25,29)
• InChIKey: IMQGACLDTUWSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85837036
• LogD (pH = 7.4): 0.85297054
• Log P: 0.85855085
• Molar Refractivity: 107.3689 cm^3
• Polarizability: 41.29356 Å^3
• Polar Surface Area: 90.45 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: 1.93
• LOG S: -3.73
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4