2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 525846
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CSc1nnc(s1)C)Cc1ccccn1)C
• InChI: InChI=1S/C15H20N4OS2/c1-11(2)8-19(9-13-6-4-5-7-16-13)14(20)10-21-15-18-17-12(3)22-15/h4-7,11H,8-10H2,1-3H3
• InChIKey: VUXLVWQNMVTJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-isobutyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.69258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8057702
• LogD (pH = 7.4): 1.8232309
• Log P: 1.8234584
• 摩尔折射率: 91.5876 cm^3
• 极化性: 34.89714 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.4
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7