2-(butylsulfanyl)-6-(4-methanesulfonylpiperazin-1-yl)pyrimidin-4-amine

• ChemBase ID: 726540
• Molecular Formular: C13H23N5O2S2
• Molecular Mass: 345.48402
• Monoisotopic Mass: 345.129317
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)N)SCCCC)CC1)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H23N5O2S2/c1-3-4-9-21-13-15-11(14)10-12(16-13)17-5-7-18(8-6-17)22(2,19)20/h10H,3-9H2,1-2H3,(H2,14,15,16)
• InChIKey: KJGCKYYNMRTMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-(4-methanesulfonylpiperazin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-(4-methanesulfonylpiperazin-1-yl)pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[4-(methylsulfonyl)piperazin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08188718
• LogD (pH = 7.4): 1.2612768
• Log P: 1.6139454
• Molar Refractivity: 93.0283 cm^3
• Polarizability: 35.098232 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.68
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5