N-ethyl-N-methyl-6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 776010
• Molecular Formular: C20H23F3N4O
• Molecular Mass: 392.4180296
• Monoisotopic Mass: 392.18239604
• SMILES: c1(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)cc(ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N4O/c1-3-26(2)17-11-18(25-13-24-17)27-10-4-5-15(12-27)19(28)14-6-8-16(9-7-14)20(21,22)23/h6-9,11,13,15H,3-5,10,12H2,1-2H3
• InChIKey: SQDZAPAEMMEWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-methyl-6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-N-methyl-6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: (1-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperidin-3-yl)[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.226133
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2775767
• LogD (pH = 7.4): 4.5269356
• Log P: 4.672652
• Molar Refractivity: 104.9738 cm^3
• Polarizability: 37.35037 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -5.87
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5