5-fluoro-N,N-dimethyl-2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase ID: 581020
• Molecular Formular: C14H23FN6O2S
• Molecular Mass: 358.4348232
• Monoisotopic Mass: 358.15872323
• SMILES: S(=O)(=O)(N1CCN(c2nc(c(cn2)F)N(C)C)CC1)N1CCCC1
• Canonical SMILES: CN(c1nc(ncc1F)N1CCN(CC1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C14H23FN6O2S/c1-18(2)13-12(15)11-16-14(17-13)19-7-9-21(10-8-19)24(22,23)20-5-3-4-6-20/h11H,3-10H2,1-2H3
• InChIKey: YWSWYPSWGHYVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N,N-dimethyl-2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N,N-dimethyl-2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]pyrimidin-4-amine
• Synonyms: 5-fluoro-N,N-dimethyl-2-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.51762044
• LogD (pH = 7.4): 0.64598465
• Log P: 0.6479166
• Molar Refractivity: 92.0868 cm^3
• Polarizability: 34.41919 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -2.95
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2