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

• ChemBase ID: 323125
• Molecular Formular: C21H21F3N4O
• Molecular Mass: 402.4128496
• Monoisotopic Mass: 402.16674597
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN(Cc2nc(ccc2)C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1ccc(cc1)c1[nH]c(=O)c(c(n1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N4O/c1-13-5-4-6-17(25-13)12-28(3)11-15-7-9-16(10-8-15)19-26-18(21(22,23)24)14(2)20(29)27-19/h4-10H,11-12H2,1-3H3,(H,26,27,29)
• InChIKey: YKHSKZJGRFBCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.245595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5552216
• LogD (pH = 7.4): 2.9569511
• Log P: 2.9677262
• Molar Refractivity: 105.9656 cm^3
• Polarizability: 39.008842 Å^3
• Polar Surface Area: 57.59 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: 2.93
• LOG S: -3.34
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5