2-(benzylsulfanyl)-N4-[2-(pyridin-2-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase ID: 407058
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: n1c(nc(cc1NCCc1ncccc1)N)SCc1ccccc1
• Canonical SMILES: Nc1cc(NCCc2ccccn2)nc(n1)SCc1ccccc1
• InChI: InChI=1S/C18H19N5S/c19-16-12-17(21-11-9-15-8-4-5-10-20-15)23-18(22-16)24-13-14-6-2-1-3-7-14/h1-8,10,12H,9,11,13H2,(H3,19,21,22,23)
• InChIKey: ROKHEQSNJGNKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-N4-[2-(pyridin-2-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(benzylsulfanyl)-N4-[2-(pyridin-2-yl)ethyl]pyrimidine-4,6-diamine
• Synonyms: 2-(benzylthio)-N-(2-pyridin-2-ylethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6447093
• LogD (pH = 7.4): 3.2157924
• Log P: 3.6354864
• Molar Refractivity: 102.2431 cm^3
• Polarizability: 37.6275 Å^3
• Polar Surface Area: 76.72 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: 3.25
• LOG S: -3.14
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7