2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 536634
• Molecular Formular: C15H18F3N5
• Molecular Mass: 325.3321296
• Monoisotopic Mass: 325.15143026
• SMILES: n1(C2CN(c3nc(ccn3)CCC(F)(F)F)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-10-7-11(2)23(21-10)13-8-22(9-13)14-19-6-4-12(20-14)3-5-15(16,17)18/h4,6-7,13H,3,5,8-9H2,1-2H3
• InChIKey: XVIUJOZRBKIJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7399049
• LogD (pH = 7.4): 2.751803
• Log P: 2.7519562
• Molar Refractivity: 92.1344 cm^3
• Polarizability: 29.10457 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.87
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4