N4-[(2-amino-1,3-thiazol-4-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase ID: 692104
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: n1c(nc(c(c1NCc1nc(sc1)N)C)C)N(C)C
• Canonical SMILES: Nc1scc(n1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C12H18N6S/c1-7-8(2)15-12(18(3)4)17-10(7)14-5-9-6-19-11(13)16-9/h6H,5H2,1-4H3,(H2,13,16)(H,14,15,17)
• InChIKey: MZYRLFIAWDSTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-amino-1,3-thiazol-4-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2-amino-1,3-thiazol-4-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(2-amino-1,3-thiazol-4-yl)methyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.669235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.15122272
• LogD (pH = 7.4): 1.4992658
• Log P: 1.8686544
• Molar Refractivity: 80.7094 cm^3
• Polarizability: 28.401312 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -2.84
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4