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

• ChemBase编号: 445227
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n12c(nc(n2)CC(=O)NCCc2sc(cc2)C)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nc2n(n1)c(O)cc(n2)C)NCCc1ccc(s1)C
• InChI: InChI=1S/C15H17N5O2S/c1-9-7-14(22)20-15(17-9)18-12(19-20)8-13(21)16-6-5-11-4-3-10(2)23-11/h3-4,7,22H,5-6,8H2,1-2H3,(H,16,21)
• InChIKey: AXFSDHKFLBPADB-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}-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-(5-methyl-2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6581113
• LogD (pH = 7.4): 2.5897543
• Log P: 2.6590614
• 摩尔折射率: 98.5422 cm^3
• 极化性: 32.54938 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.97
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5