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

• ChemBase ID: 670162
• Molecular Formular: C19H20F3N5O
• Molecular Mass: 391.3902096
• Monoisotopic Mass: 391.16199495
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN(Cc2cn(nc2)C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O/c1-12-16(19(20,21)22)24-17(25-18(12)28)15-6-4-5-13(7-15)9-26(2)10-14-8-23-27(3)11-14/h4-8,11H,9-10H2,1-3H3,(H,24,25,28)
• InChIKey: SRTIVXHVEGSULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.329037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44689202
• LogD (pH = 7.4): 2.1013768
• Log P: 2.2803922
• Molar Refractivity: 112.9566 cm^3
• Polarizability: 36.77735 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.8
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5