(2S)-3-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-ol

• ChemBase ID: 530654
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Nc1nccc(n1)CCC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)8-6-13-7-9-20-15(21-13)22-14(11-23)10-12-4-2-1-3-5-12/h1-5,7,9,14,23H,6,8,10-11H2,(H,20,21,22)/t14-/m0/s1
• InChIKey: FSMWJAPKPXGQEB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-ol
• IUPAC Traditional name: (2S)-3-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-ol
• Synonyms: (2S)-3-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1701765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0368953
• LogD (pH = 7.4): 3.050558
• Log P: 3.0507352
• Molar Refractivity: 82.7949 cm^3
• Polarizability: 30.04007 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.95
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7