5-ethyl-N4-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 603232
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: n1c(c(cnc1N)CC)NCCSc1ncccc1
• Canonical SMILES: CCc1cnc(nc1NCCSc1ccccn1)N
• InChI: InChI=1S/C13H17N5S/c1-2-10-9-17-13(14)18-12(10)16-7-8-19-11-5-3-4-6-15-11/h3-6,9H,2,7-8H2,1H3,(H3,14,16,17,18)
• InChIKey: PGBUZJPFCRDGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-[2-(pyridin-2-ylthio)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.858055 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.585064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2037219
• LogD (pH = 7.4): 2.2832243
• Log P: 2.471859
• Molar Refractivity: 82.7259 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -2.97