2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 757987
• Molecular Formular: C13H24N6O2S
• Molecular Mass: 328.43366
• Monoisotopic Mass: 328.16814504
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(ccn2)N)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1nccc(n1)N)C
• InChI: InChI=1S/C13H24N6O2S/c1-9(2)10-7-19(13-15-6-5-12(14)16-13)8-11(10)17-22(20,21)18(3)4/h5-6,9-11,17H,7-8H2,1-4H3,(H2,14,15,16)/t10-,11+/m0/s1
• InChIKey: IKANFMCTFZCOLX-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]pyrimidin-4-amine
• Synonyms: N'-[(3S*,4R*)-1-(4-amino-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.597226
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9877263
• LogD (pH = 7.4): 0.08731754
• Log P: 0.26940945
• Molar Refractivity: 87.8061 cm^3
• Polarizability: 33.550602 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: 1.24
• LOG S: -2.65
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3