2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]acetamide

• ChemBase ID: 505668
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: n12c(nc(n2)SCC(=O)NC(Cn2cncc2)CC)nc(cc1O)C
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C15H19N7O2S/c1-3-11(7-21-5-4-16-9-21)18-12(23)8-25-15-19-14-17-10(2)6-13(24)22(14)20-15/h4-6,9,11,24H,3,7-8H2,1-2H3,(H,18,23)
• InChIKey: VHJSBARAKRXYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]acetamide
• IUPAC Traditional name: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[1-(imidazol-1-yl)butan-2-yl]acetamide
• Synonyms: 2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[1-(1H-imidazol-1-ylmethyl)propyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -3.28
• Polar Surface Area: 110.23 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.33443984
• LogD (pH = 7.4): 0.7489236
• Log P: 0.6570175
• Molar Refractivity: 105.9699 cm^3
• Polarizability: 35.719036 Å^3
• Polar Surface Area: 110.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.228903
• H Acceptors: 6