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

• ChemBase ID: 526019
• Molecular Formular: C19H20F3N5O
• Molecular Mass: 391.3902096
• Monoisotopic Mass: 391.16199495
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN(Cc2nc(c[nH]2)C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1)c1[nH]c(=O)c(c(n1)C(F)(F)F)C
• InChI: InChI=1S/C19H20F3N5O/c1-11-8-23-15(24-11)10-27(3)9-13-4-6-14(7-5-13)17-25-16(19(20,21)22)12(2)18(28)26-17/h4-8H,9-10H2,1-3H3,(H,23,24)(H,25,26,28)
• InChIKey: OKDMUYRZAKZJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.225099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0446041
• LogD (pH = 7.4): 2.1483335
• Log P: 2.0722525
• Molar Refractivity: 100.9265 cm^3
• Polarizability: 36.78896 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.78
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5