2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 861883
• 分子式: C15H20N6OS2
• 平均质量: 364.4889
• 单一同位素质量: 364.11400129
• SMILES: s1c(nnc1N)SCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H20N6OS2/c1-10-7-12(8-11(2)17-10)20-3-5-21(6-4-20)13(22)9-23-15-19-18-14(16)24-15/h7-8H,3-6,9H2,1-2H3,(H2,16,18)
• InChIKey: MVMBTXJHCLHZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 5-({2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.45042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4049555
• LogD (pH = 7.4): -1.1056241
• Log P: 0.5064497
• 摩尔折射率: 99.2176 cm^3
• 极化性: 36.412086 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4