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

• ChemBase编号: 556470
• 分子式: C15H19N7O3S
• 平均质量: 377.42146
• 单一同位素质量: 377.1270085
• SMILES: n12c(nc(n2)SCC(=O)N(Cc2nc(no2)CC)CC)nc(cc1O)C
• Canonical SMILES: CCN(C(=O)CSc1nn2c(n1)nc(cc2O)C)Cc1onc(n1)CC
• InChI: InChI=1S/C15H19N7O3S/c1-4-10-17-11(25-20-10)7-21(5-2)13(24)8-26-15-18-14-16-9(3)6-12(23)22(14)19-15/h6,23H,4-5,7-8H2,1-3H3
• InChIKey: YYWZXFUEQXUIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.226562
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6096598
• LogD (pH = 7.4): 1.5519348
• Log P: 1.6104511
• 摩尔折射率: 108.5389 cm^3
• 极化性: 35.85661 Å^3
• 极化表面积: 122.54 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: 8
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 122.54 Å^2
• 可自由旋转的化学键: 7