5-{2-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

• ChemBase ID: 559836
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c1(nn(c(n1)CCc1c(nc(nc1C)O)C)C(C)(C)C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(n(n1)C(C)(C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H24N6OS/c1-10-13(11(2)20-17(25)19-10)7-8-15-22-16(14-9-26-12(3)21-14)23-24(15)18(4,5)6/h9H,7-8H2,1-6H3,(H,19,20,25)
• InChIKey: PJECCHYJHSBHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• IUPAC Traditional name: 5-{2-[2-tert-butyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• Synonyms: 5-{2-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3327348
• LogD (pH = 7.4): 3.332802
• Log P: 3.332803
• Molar Refractivity: 124.1671 cm^3
• Polarizability: 38.867435 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -2.84
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5