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

• ChemBase ID: 683147
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN(CCO)C)cc1)C(F)(F)F
• Canonical SMILES: OCCN(Cc1ccc(cc1)c1[nH]c(=O)c(c(n1)C(F)(F)F)C)C
• InChI: InChI=1S/C16H18F3N3O2/c1-10-13(16(17,18)19)20-14(21-15(10)24)12-5-3-11(4-6-12)9-22(2)7-8-23/h3-6,23H,7-9H2,1-2H3,(H,20,21,24)
• InChIKey: ZAZDCOYGEDPDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.030785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0635014
• LogD (pH = 7.4): 0.6396712
• Log P: 1.0268168
• Molar Refractivity: 85.7329 cm^3
• Polarizability: 31.130007 Å^3
• Polar Surface Area: 64.93 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: 1.64
• LOG S: -3.09
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5