(2S,3R)-3-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}butanamide

• ChemBase ID: 822667
• Molecular Formular: C11H15F3N4O2
• Molecular Mass: 292.2576096
• Monoisotopic Mass: 292.1147104
• SMILES: [C@@H](Nc1nc(ccn1)CCC(F)(F)F)(C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)Nc1nccc(n1)CCC(F)(F)F)O
• InChI: InChI=1S/C11H15F3N4O2/c1-6(19)8(9(15)20)18-10-16-5-3-7(17-10)2-4-11(12,13)14/h3,5-6,8,19H,2,4H2,1H3,(H2,15,20)(H,16,17,18)/t6-,8+/m1/s1
• InChIKey: CEAFOOQSWALFBI-SVRRBLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}butanamide
• Synonyms: N~2~-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.875917
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.26605198
• LogD (pH = 7.4): 0.27710408
• Log P: 0.27740583
• Molar Refractivity: 65.828 cm^3
• Polarizability: 23.887787 Å^3
• Polar Surface Area: 101.13 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: 0.21
• LOG S: -2.82
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6