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

• ChemBase编号: 376753
• 分子式: C9H12N6OS3
• 平均质量: 316.42618
• 单一同位素质量: 316.02347203
• SMILES: s1c(nnc1N)SCC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCc1nnc(s1)C
• InChI: InChI=1S/C9H12N6OS3/c1-5-12-13-7(18-5)2-3-11-6(16)4-17-9-15-14-8(10)19-9/h2-4H2,1H3,(H2,10,14)(H,11,16)
• InChIKey: MOUGQMYRIQFOLH-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-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.844369
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.56777555
• LogD (pH = 7.4): -0.56777114
• Log P: -0.5677709
• 摩尔折射率: 79.1571 cm^3
• 极化性: 28.522974 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.71
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 6