N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

• ChemBase ID: 750291
• Molecular Formular: C15H22F3N5O
• Molecular Mass: 345.3632896
• Monoisotopic Mass: 345.17764501
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C)Cc1cnc(nc1)N
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cnc(nc1)N
• InChI: InChI=1S/C15H22F3N5O/c1-9(2)11-7-23(6-10-4-20-14(19)21-5-10)8-12(11)22-13(24)3-15(16,17)18/h4-5,9,11-12H,3,6-8H2,1-2H3,(H,22,24)(H2,19,20,21)/t11-,12+/m1/s1
• InChIKey: KNFZTWAIEAIKOW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• Synonyms: N-{(3R*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-3,3,3-trifluoropropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2095715
• LogD (pH = 7.4): 0.50419354
• Log P: 1.0869312
• Molar Refractivity: 84.997 cm^3
• Polarizability: 31.285772 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.47
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6