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

• ChemBase ID: 706326
• Molecular Formular: C10H13F3N4O
• Molecular Mass: 262.2316296
• Monoisotopic Mass: 262.10414572
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N[C@@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@H](Nc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C10H13F3N4O/c1-6(8(14)18)16-9-15-5-3-7(17-9)2-4-10(11,12)13/h3,5-6H,2,4H2,1H3,(H2,14,18)(H,15,16,17)/t6-/m1/s1
• InChIKey: BSXQGIARJZWPCX-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propanamide
• IUPAC Traditional name: (2R)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propanamide
• Synonyms: N~2~-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-D-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.39069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8956742
• LogD (pH = 7.4): 0.9075821
• Log P: 0.9077408
• Molar Refractivity: 59.8655 cm^3
• Polarizability: 21.372444 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -2.67
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5