2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 508722
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2CCN(C(=O)C)CC2)cc1)C(F)(F)F
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-12-16(19(20,21)22)23-17(24-18(12)28)15-5-3-14(4-6-15)11-25-7-9-26(10-8-25)13(2)27/h3-6H,7-11H2,1-2H3,(H,23,24,28)
• InChIKey: BWTHLHMTURWUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• Synonyms: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.230623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14072101
• LogD (pH = 7.4): 1.382506
• Log P: 1.3447669
• Molar Refractivity: 99.7619 cm^3
• Polarizability: 36.512352 Å^3
• Polar Surface Area: 65.01 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: 1.65
• LOG S: -3.49
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3