N4-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 338984
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: n1c(c(cnc1N)CC)NCCCc1nc(sc1)N
• Canonical SMILES: CCc1cnc(nc1NCCCc1csc(n1)N)N
• InChI: InChI=1S/C12H18N6S/c1-2-8-6-16-11(13)18-10(8)15-5-3-4-9-7-19-12(14)17-9/h6-7H,2-5H2,1H3,(H2,14,17)(H3,13,15,16,18)
• InChIKey: QUUDPYFJXFSLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.865803
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.41324243
• LogD (pH = 7.4): 1.578166
• Log P: 1.770557
• Molar Refractivity: 80.4451 cm^3
• Polarizability: 28.39781 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.37
• LOG S: -3.0
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 6