(2S)-4,4-difluoro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 842345
• Molecular Formular: C14H19F2N5O2
• Molecular Mass: 327.3297664
• Monoisotopic Mass: 327.15068131
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)[C@@H]1CC(CN1)(F)F
• Canonical SMILES: O=C([C@H]1NCC(C1)(F)F)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H19F2N5O2/c15-14(16)6-11(18-8-14)13(22)17-7-10-5-12(20-9-19-10)21-1-3-23-4-2-21/h5,9,11,18H,1-4,6-8H2,(H,17,22)/t11-/m0/s1
• InChIKey: PAYBMZPBECHBPS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4,4-difluoro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-4,4-difluoro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 4,4-difluoro-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.629387
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8923687
• LogD (pH = 7.4): 0.03815513
• Log P: 0.07965105
• Molar Refractivity: 78.9643 cm^3
• Polarizability: 29.683521 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.0
• LOG S: -1.19
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4