4-(oxolan-3-yl)-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole

• ChemBase ID: 777971
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c12=NCCCn1c(cs2)CCn1nnc(c1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)CCc1csc2=NCCCn12
• InChI: InChI=1S/C14H19N5OS/c1-4-15-14-19(5-1)12(10-21-14)2-6-18-8-13(16-17-18)11-3-7-20-9-11/h8,10-11H,1-7,9H2
• InChIKey: NGILBKKJWZDFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-3-yl)-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(oxolan-3-yl)-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2,3-triazole
• Synonyms: 3-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8946847
• LogD (pH = 7.4): 0.35272303
• Log P: 0.46756884
• Molar Refractivity: 95.9489 cm^3
• Polarizability: 31.446117 Å^3
• Polar Surface Area: 55.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.03
• LOG S: -1.41
• Polar Surface Area: 55.54 Å^2
• Rotatable Bonds: 4