4-methyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 704615
• Molecular Formular: C16H18F3N5
• Molecular Mass: 337.3428296
• Monoisotopic Mass: 337.15143026
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H18F3N5/c1-11-9-13(3-4-20-11)23-5-7-24(8-6-23)15-21-12(2)10-14(22-15)16(17,18)19/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: IYKAMFJJLIATQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-methyl-2-[4-(2-methyl-4-pyridinyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4332361
• LogD (pH = 7.4): 1.6326796
• Log P: 2.8835719
• Molar Refractivity: 86.2733 cm^3
• Polarizability: 30.793015 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.38
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3