4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol

• ChemBase ID: 408188
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNc1nccc(n1)CCC(F)(F)F)O
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)7-5-11-6-8-19-14(21-11)20-9-13(23)10-1-3-12(22)4-2-10/h1-4,6,8,13,22-23H,5,7,9H2,(H,19,20,21)
• InChIKey: VUTLQBMPAPLNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol
• Synonyms: 4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471602
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4435978
• LogD (pH = 7.4): 2.4546723
• Log P: 2.4585087
• Molar Refractivity: 80.0208 cm^3
• Polarizability: 28.971777 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.73
• LOG S: -2.48
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6