N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 340240
• Molecular Formular: C16H22F3N5O
• Molecular Mass: 357.3739896
• Monoisotopic Mass: 357.17764501
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCC(F)(F)F)C1)C1CC1)Cc1cnc(nc1)N
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3N5O/c17-16(18,19)4-3-14(25)23-13-9-24(8-12(13)11-1-2-11)7-10-5-21-15(20)22-6-10/h5-6,11-13H,1-4,7-9H2,(H,23,25)(H2,20,21,22)/t12-,13+/m1/s1
• InChIKey: BNZVHTBRAHGNTP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• Synonyms: N-{(3R*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.784832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3364666
• LogD (pH = 7.4): 0.38212755
• Log P: 0.89350843
• Molar Refractivity: 87.6466 cm^3
• Polarizability: 32.400288 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.32
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7