2-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 687098
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: c1(C(=O)N2CCN(c3nc(C(F)(F)F)cc(n3)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C17H18F3N5O2/c1-10-8-12(17(18,19)20)23-16(22-10)25-6-4-24(5-7-25)15(26)13-14(11-2-3-11)27-9-21-13/h8-9,11H,2-7H2,1H3
• InChIKey: XCABRLGIOBRIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-{4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-piperazinyl}-4-methyl-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.108452
• LogD (pH = 7.4): 2.1108642
• Log P: 2.110895
• Molar Refractivity: 90.9624 cm^3
• Polarizability: 32.573696 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.23
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4