4-methyl-2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 857312
• Molecular Formular: C16H17F3N6O
• Molecular Mass: 366.3409896
• Monoisotopic Mass: 366.14159385
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2c(ncnc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C16H17F3N6O/c1-10-7-13(16(17,18)19)23-15(22-10)25-5-3-24(4-6-25)14(26)12-8-20-9-21-11(12)2/h7-9H,3-6H2,1-2H3
• InChIKey: SHYXEQFVKQEKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-methyl-2-{4-[(4-methyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3652172
• LogD (pH = 7.4): 1.3676513
• Log P: 1.3676825
• Molar Refractivity: 89.5377 cm^3
• Polarizability: 31.767496 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -2.68
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3