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

• ChemBase ID: 582144
• Molecular Formular: C13H24N6O2S
• Molecular Mass: 328.43366
• Monoisotopic Mass: 328.16814504
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1nc(ncc1)N)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ccnc(n1)N)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C13H24N6O2S/c1-9(2)10-7-19(22(20,21)18(3)4)8-11(10)16-12-5-6-15-13(14)17-12/h5-6,9-11H,7-8H2,1-4H3,(H3,14,15,16,17)/t10-,11+/m1/s1
• InChIKey: GDEFYSXTAIGEDT-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-N,N-dimethyl-4-(propan-2-yl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: (3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-isopropyl-N,N-dimethylpyrrolidine-1-sulfonamide
• Synonyms: (3R*,4S*)-3-[(2-amino-4-pyrimidinyl)amino]-4-isopropyl-N,N-dimethyl-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.847143
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4802977
• LogD (pH = 7.4): -0.4243861
• Log P: -0.14218023
• Molar Refractivity: 88.468 cm^3
• Polarizability: 33.550858 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.07
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3