2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 651799
• 分子式: C15H17N5O3S2
• 平均质量: 379.45718
• 单一同位素质量: 379.07728143
• SMILES: n12c(nc(n2)SCC(=O)N(Cc2sccc2)CCO)nc(cc1O)C
• Canonical SMILES: OCCN(C(=O)CSc1nn2c(n1)nc(cc2O)C)Cc1cccs1
• InChI: InChI=1S/C15H17N5O3S2/c1-10-7-12(22)20-14(16-10)17-15(18-20)25-9-13(23)19(4-5-21)8-11-3-2-6-24-11/h2-3,6-7,21-22H,4-5,8-9H2,1H3
• InChIKey: KWKUYDUZNYZLKS-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-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-(2-hydroxyethyl)-2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.226562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1901618
• LogD (pH = 7.4): 1.1316637
• Log P: 1.190963
• 摩尔折射率: 107.7781 cm^3
• 极化性: 36.381092 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.86
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 7