tert-butyl 4-(3-amino-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate

• ChemBase编号: 235525
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: n1c(snc1N)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Nc1nsc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N5O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)14-19-9/h4-7H2,1-3H3,(H2,12,14)
• InChIKey: FHFFNHUWJFTAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(3-amino-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-amino-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
• 别名: tert-butyl 4-(3-amino-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate

登记号

• MDL号: MFCD22196406
• PubChem SID: 164291435
• PubChem CID: 71755531

理论计算性质

• Acid pKa: 14.634033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7200116
• LogD (pH = 7.4): 1.7224323
• Log P: 1.7224633
• 摩尔折射率: 75.3785 cm^3
• 极化性: 27.372078 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 196 - 198°C
• 疏水性(logP): 1.646

产品相关信息

• 纯度: 95%