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

• ChemBase编号: 585104
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: n1nc(sc1CCNC(=O)Cc1cnccc1)C
• Canonical SMILES: O=C(Cc1cccnc1)NCCc1nnc(s1)C
• InChI: InChI=1S/C12H14N4OS/c1-9-15-16-12(18-9)4-6-14-11(17)7-10-3-2-5-13-8-10/h2-3,5,8H,4,6-7H2,1H3,(H,14,17)
• InChIKey: FPXRWCWIKCAYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.574065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33822724
• LogD (pH = 7.4): -0.2583288
• Log P: -0.25718176
• 摩尔折射率: 70.3385 cm^3
• 极化性: 26.309893 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -0.41
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5