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

• ChemBase编号: 382289
• 分子式: C12H16N6OS2
• 平均质量: 324.42504
• 单一同位素质量: 324.08270116
• SMILES: s1c(nnc1N)SCC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCNc1ncccc1C
• InChI: InChI=1S/C12H16N6OS2/c1-8-3-2-4-15-10(8)16-6-5-14-9(19)7-20-12-18-17-11(13)21-12/h2-4H,5-7H2,1H3,(H2,13,17)(H,14,19)(H,15,16)
• InChIKey: PEQSVJGBEBGWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.206275
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.588679
• LogD (pH = 7.4): 0.49370027
• Log P: 0.66417146
• 摩尔折射率: 88.2268 cm^3
• 极化性: 31.714453 Å^3
• 极化表面积: 105.82 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: 3
• Log P: 0.68
• LOG S: -2.15
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7