N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase ID: 676233
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: n12c(nc(n2)CC(=O)NCc2sc(nc2CC)C)nc(cc1O)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cc1nc2n(n1)c(O)cc(n2)C)C
• InChI: InChI=1S/C15H18N6O2S/c1-4-10-11(24-9(3)18-10)7-16-13(22)6-12-19-15-17-8(2)5-14(23)21(15)20-12/h5,23H,4,6-7H2,1-3H3,(H,16,22)
• InChIKey: KJXWANWUDIEORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.147069
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6134082
• LogD (pH = 7.4): 1.5464118
• Log P: 1.615734
• Molar Refractivity: 100.3822 cm^3
• Polarizability: 33.465218 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -2.6
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 5