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

• ChemBase编号: 565638
• 分子式: C10H14N6OS3
• 平均质量: 330.45276
• 单一同位素质量: 330.0391221
• SMILES: s1c(nnc1N)SCC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCSc1nccn1C
• InChI: InChI=1S/C10H14N6OS3/c1-16-4-2-13-9(16)18-5-3-12-7(17)6-19-10-15-14-8(11)20-10/h2,4H,3,5-6H2,1H3,(H2,11,14)(H,12,17)
• InChIKey: LDKRXTFUNULZHL-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.131728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2815323
• LogD (pH = 7.4): 0.45628804
• Log P: 0.4591746
• 摩尔折射率: 85.1221 cm^3
• 极化性: 31.390776 Å^3
• 极化表面积: 98.72 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: 0.91
• LOG S: -2.39
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7