N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 323205
• Molecular Formular: C15H26N6O2S
• Molecular Mass: 354.47094
• Monoisotopic Mass: 354.1837951
• SMILES: S(=O)(=O)(N[C@H]1CN(c2nc(ncc2)N)C[C@@H]1CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1ccnc(n1)N
• InChI: InChI=1S/C15H26N6O2S/c1-2-5-12-10-20(14-6-7-17-15(16)18-14)11-13(12)19-24(22,23)21-8-3-4-9-21/h6-7,12-13,19H,2-5,8-11H2,1H3,(H2,16,17,18)/t12-,13-/m0/s1
• InChIKey: RWBXOACSBMLJMQ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.414889
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.47898087
• LogD (pH = 7.4): 0.5907511
• Log P: 0.83275646
• Molar Refractivity: 95.3995 cm^3
• Polarizability: 36.49872 Å^3
• Polar Surface Area: 104.45 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: 0.54
• LOG S: -2.25
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4