(3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethyl-4-propylpyrrolidine-1-sulfonamide

• ChemBase ID: 683941
• Molecular Formular: C15H27N5O2S
• Molecular Mass: 341.47218
• Monoisotopic Mass: 341.18854613
• SMILES: S(=O)(=O)(N1C[C@H](Nc2nc(ncc2C)C)[C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1nc(C)ncc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H27N5O2S/c1-6-7-13-9-20(23(21,22)19(4)5)10-14(13)18-15-11(2)8-16-12(3)17-15/h8,13-14H,6-7,9-10H2,1-5H3,(H,16,17,18)/t13-,14-/m0/s1
• InChIKey: UWHRGFJNDJFHBP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethyl-4-propylpyrrolidine-1-sulfonamide
• IUPAC Traditional name: (3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethyl-4-propylpyrrolidine-1-sulfonamide
• Synonyms: (3R*,4S*)-3-[(2,5-dimethyl-4-pyrimidinyl)amino]-N,N-dimethyl-4-propyl-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.483685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6634052
• LogD (pH = 7.4): 1.3944088
• Log P: 1.4203979
• Molar Refractivity: 93.5396 cm^3
• Polarizability: 35.914284 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.55
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4