2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 572398
• Molecular Formular: C13H19F3N4
• Molecular Mass: 288.3119696
• Monoisotopic Mass: 288.15618129
• SMILES: c1(N2C[C@H](NC[C@@H]2C)C)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H19F3N4/c1-9-8-20(10(2)7-18-9)12-17-6-4-11(19-12)3-5-13(14,15)16/h4,6,9-10,18H,3,5,7-8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: QDYGGKDESCHAPL-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4204685
• LogD (pH = 7.4): 1.0765076
• Log P: 2.6004233
• Molar Refractivity: 71.2926 cm^3
• Polarizability: 26.257143 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -2.44
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3