4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 574379
• Molecular Formular: C16H17F3N4O
• Molecular Mass: 338.3275896
• Monoisotopic Mass: 338.13544584
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-10-3-4-12(11(2)21-10)13-5-6-20-15(22-13)23-7-8-24-14(9-23)16(17,18)19/h3-6,14H,7-9H2,1-2H3
• InChIKey: IJBCOPDVHXBXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2231843
• LogD (pH = 7.4): 2.6996849
• Log P: 2.7110717
• Molar Refractivity: 83.082 cm^3
• Polarizability: 31.650137 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -4.37
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3