2-(butylsulfanyl)-N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyrimidine-4,6-diamine

• ChemBase ID: 583766
• Molecular Formular: C14H20N6S2
• Molecular Mass: 336.4788
• Monoisotopic Mass: 336.11908667
• SMILES: c12nc(cn1CCS2)CNc1nc(nc(c1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2cn3c(n2)SCC3)cc(n1)N
• InChI: InChI=1S/C14H20N6S2/c1-2-3-5-21-13-18-11(15)7-12(19-13)16-8-10-9-20-4-6-22-14(20)17-10/h7,9H,2-6,8H2,1H3,(H3,15,16,18,19)
• InChIKey: PNWXTFFGTLFECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.674845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4167191
• LogD (pH = 7.4): 2.7823317
• Log P: 3.2020347
• Molar Refractivity: 97.2795 cm^3
• Polarizability: 35.45137 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.42
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7