1-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 521171
• Molecular Formular: C14H23N5OS
• Molecular Mass: 309.43032
• Monoisotopic Mass: 309.16233138
• SMILES: n1c(N2CCN(C(=O)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H23N5OS/c1-3-4-9-21-14-16-12(15)10-13(17-14)19-7-5-18(6-8-19)11(2)20/h10H,3-9H2,1-2H3,(H2,15,16,17)
• InChIKey: VQTBXABZVAUNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}ethanone
• Synonyms: 6-(4-acetylpiperazin-1-yl)-2-(butylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42277747
• LogD (pH = 7.4): 1.7658936
• Log P: 2.1189065
• Molar Refractivity: 89.4273 cm^3
• Polarizability: 32.797565 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.33
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5