N4-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 837955
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: n1c(c(c(nc1N)C)CC)NCCc1nc(sc1)N
• Canonical SMILES: CCc1c(NCCc2csc(n2)N)nc(nc1C)N
• InChI: InChI=1S/C12H18N6S/c1-3-9-7(2)16-11(13)18-10(9)15-5-4-8-6-19-12(14)17-8/h6H,3-5H2,1-2H3,(H2,14,17)(H3,13,15,16,18)
• InChIKey: GJWGIWDOVLEOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.87538
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.27172837
• LogD (pH = 7.4): 1.0334182
• Log P: 1.613266
• Molar Refractivity: 80.2816 cm^3
• Polarizability: 28.322699 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.36
• LOG S: -3.05
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 5