(3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 705803
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O2S/c1-5-6-14-11-21(12-15(14)20(2)3)9-13-7-18-17-16(25(4,23)24)8-19-22(17)10-13/h7-8,10,14-15H,5-6,9,11-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: NIZNBMXEZGUVCL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.424456
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.659495
• LogD (pH = 7.4): -1.5137302
• Log P: 0.7699852
• Molar Refractivity: 110.524 cm^3
• Polarizability: 39.131462 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.51
• LOG S: -0.42
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 6