5-ethyl-6-methyl-N4-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 677159
• Molecular Formular: C13H19N5S2
• Molecular Mass: 309.45346
• Monoisotopic Mass: 309.10818763
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H19N5S2/c1-4-10-8(2)16-13(14)18-12(10)15-5-9-6-20-11(17-9)7-19-3/h6H,4-5,7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: GNIBXCODKWXVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N4-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-6-methyl-N4-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-6-methyl-N~4~-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.705303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46911818
• LogD (pH = 7.4): 1.7136617
• Log P: 2.2575686
• Molar Refractivity: 88.3294 cm^3
• Polarizability: 32.156746 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -3.28
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6