2-{[6-amino-2-(benzylsulfanyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 846139
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(nc(cc1NCCO)N)SCc1ccccc1
• Canonical SMILES: OCCNc1nc(SCc2ccccc2)nc(c1)N
• InChI: InChI=1S/C13H16N4OS/c14-11-8-12(15-6-7-18)17-13(16-11)19-9-10-4-2-1-3-5-10/h1-5,8,18H,6-7,9H2,(H3,14,15,16,17)
• InChIKey: PMXZCPGHZDSQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-amino-2-(benzylsulfanyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-amino-2-(benzylsulfanyl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[6-amino-2-(benzylthio)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58565
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.38354805
• LogD (pH = 7.4): 1.7153335
• Log P: 2.120099
• Molar Refractivity: 81.9025 cm^3
• Polarizability: 29.62519 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.87
• LOG S: -2.81
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6