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

• ChemBase ID: 486714
• Molecular Formular: C16H27N5OS
• Molecular Mass: 337.48348
• Monoisotopic Mass: 337.19363151
• SMILES: n1c(nc(cc1NCC1CCN(C(=O)C)CC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2CCN(CC2)C(=O)C)cc(n1)N
• InChI: InChI=1S/C16H27N5OS/c1-3-4-9-23-16-19-14(17)10-15(20-16)18-11-13-5-7-21(8-6-13)12(2)22/h10,13H,3-9,11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: JTTAWBBAZSVOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethanone
• Synonyms: N-[(1-acetylpiperidin-4-yl)methyl]-2-(butylthio)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35570687
• LogD (pH = 7.4): 1.6705375
• Log P: 2.123928
• Molar Refractivity: 99.4115 cm^3
• Polarizability: 36.473286 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.89
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7