N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 638667
• Molecular Formular: C13H20FN5O2S
• Molecular Mass: 329.3936032
• Monoisotopic Mass: 329.13217413
• SMILES: n1c(N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H20FN5O2S/c1-15-12-10(14)5-16-13(17-12)19-6-9(8-3-4-8)11(7-19)18-22(2,20)21/h5,8-9,11,18H,3-4,6-7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
• InChIKey: CFLRVYFYUVNWHU-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.336993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10303997
• LogD (pH = 7.4): 0.25595933
• Log P: 0.25879183
• Molar Refractivity: 83.1456 cm^3
• Polarizability: 31.069899 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.42
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4