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

• ChemBase ID: 426452
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2nc(ccn2)N)C1)C1CC1)C1CC1
• Canonical SMILES: Nc1ccnc(n1)N1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C14H21N5O2S/c15-13-5-6-16-14(17-13)19-7-11(9-1-2-9)12(8-19)18-22(20,21)10-3-4-10/h5-6,9-12,18H,1-4,7-8H2,(H2,15,16,17)/t11-,12+/m1/s1
• InChIKey: IRKYMDGOMWYYIM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.375083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6728098
• LogD (pH = 7.4): 0.40205887
• Log P: 0.5843288
• Molar Refractivity: 84.8946 cm^3
• Polarizability: 32.42274 Å^3
• Polar Surface Area: 101.21 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: 1.31
• LOG S: -2.68
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4