2-(butylsulfanyl)-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase ID: 313274
• Molecular Formular: C13H19N5S2
• Molecular Mass: 309.45346
• Monoisotopic Mass: 309.10818763
• SMILES: n1c(nc(cc1NCCc1ncsc1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCCc2cscn2)cc(n1)N
• InChI: InChI=1S/C13H19N5S2/c1-2-3-6-20-13-17-11(14)7-12(18-13)15-5-4-10-8-19-9-16-10/h7-9H,2-6H2,1H3,(H3,14,15,17,18)
• InChIKey: ASGPBJSRYGBROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3431364
• LogD (pH = 7.4): 2.6586268
• Log P: 3.1113775
• Molar Refractivity: 88.8694 cm^3
• Polarizability: 32.238914 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.83
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 8