N2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 608657
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: c12nc(cn1ccs2)CNc1nc(c(cn1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cn3c(n2)scc3)ncc1C)C
• InChI: InChI=1S/C13H16N6S/c1-9-6-14-12(17-11(9)18(2)3)15-7-10-8-19-4-5-20-13(19)16-10/h4-6,8H,7H2,1-3H3,(H,14,15,17)
• InChIKey: RKPFGOBIVDYHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8869478
• LogD (pH = 7.4): 1.9299847
• Log P: 2.0431724
• Molar Refractivity: 94.1902 cm^3
• Polarizability: 29.367311 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.16
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 4