4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

• ChemBase ID: 401930
• Molecular Formular: C13H17F3N4O2
• Molecular Mass: 318.2948896
• Monoisotopic Mass: 318.13036046
• SMILES: n1c(nc(cc1N1CC(C(=O)O)NCC1)C(C)C)C(F)(F)F
• Canonical SMILES: OC(=O)C1NCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C13H17F3N4O2/c1-7(2)8-5-10(19-12(18-8)13(14,15)16)20-4-3-17-9(6-20)11(21)22/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)
• InChIKey: XNZGDEOHDJBDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• Synonyms: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0435255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.29607314
• LogD (pH = 7.4): 0.2886406
• Log P: 0.29599592
• Molar Refractivity: 73.4772 cm^3
• Polarizability: 26.9666 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -3.95
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3