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编号: 505668
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[1-(1H-imidazol-1-ylmethyl)propyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 110.23 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.33443984
• LogD (pH = 7.4): 0.7489236
• Log P: 0.6570175
• 摩尔折射率: 105.9699 cm^3
• 极化性: 35.719036 Å^3
• 极化表面积: 110.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.228903
• 质子受体: 6