N4-ethyl-N2-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrimidine-2,4-diamine

• ChemBase ID: 496335
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: c12nc(cn1CCS2)CNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H16N6S/c1-2-13-10-3-4-14-11(17-10)15-7-9-8-18-5-6-19-12(18)16-9/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,17)
• InChIKey: BLVJHFIUFKNZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10864807
• LogD (pH = 7.4): 1.2227978
• Log P: 1.4177511
• Molar Refractivity: 80.5263 cm^3
• Polarizability: 28.700426 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -2.72
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5