2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 366911
• 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(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)CSc1nnc(s1)N
• InChI: InChI=1S/C15H20N6OS2/c16-14-18-19-15(24-14)23-11-13(22)21-9-7-20(8-10-21)6-3-12-1-4-17-5-2-12/h1-2,4-5H,3,6-11H2,(H2,16,18)
• InChIKey: ZEBOPHSEAFDWHK-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-(pyridin-4-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 5-({2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83477074
• LogD (pH = 7.4): 0.30068386
• Log P: 0.3657235
• 摩尔折射率: 98.9037 cm^3
• 极化性: 36.85948 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 0.38
• LOG S: -0.88
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6