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

• ChemBase编号: 416796
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: s1c(nnc1C)SCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCNc1cccnc1
• InChI: InChI=1S/C12H15N5OS2/c1-9-16-17-12(20-9)19-8-11(18)15-6-5-14-10-3-2-4-13-7-10/h2-4,7,14H,5-6,8H2,1H3,(H,15,18)
• InChIKey: CULTYWLFVIQTAR-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-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.470672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45245767
• LogD (pH = 7.4): -0.18134922
• Log P: -0.17596678
• 摩尔折射率: 83.1391 cm^3
• 极化性: 30.55768 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 0.53
• LOG S: -1.91
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7