[2-(dimethylamino)ethyl](methyl)(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase ID: 771707
• Molecular Formular: C16H25F3N4O
• Molecular Mass: 346.3911096
• Monoisotopic Mass: 346.1980461
• SMILES: C(c1nc(ncc1)OC(CN(CCN(C)C)C)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C(F)(F)F)CN(CCN(C)C)C
• InChI: InChI=1S/C16H25F3N4O/c1-5-6-7-13(12-23(4)11-10-22(2)3)24-15-20-9-8-14(21-15)16(17,18)19/h5,8-9,13H,1,6-7,10-12H2,2-4H3
• InChIKey: PWTCFSMEVSUGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl](methyl)(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl](methyl)(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)amine
• Synonyms: N,N,N'-trimethyl-N'-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.064272664
• LogD (pH = 7.4): 1.5333999
• Log P: 3.3960848
• Molar Refractivity: 88.9603 cm^3
• Polarizability: 33.332928 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -3.45
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 11