2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 412392
• 分子式: C14H20N8OS
• 平均质量: 348.4266
• 单一同位素质量: 348.1480783
• SMILES: n1[nH]c(cn1)SCCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H20N8OS/c23-12(15-4-9-24-13-10-18-20-19-13)11-21-5-7-22(8-6-21)14-16-2-1-3-17-14/h1-3,10H,4-9,11H2,(H,15,23)(H,18,19,20)
• InChIKey: CPNWVMKZIKSNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.5680556
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.56850314
• LogD (pH = 7.4): -0.46433738
• Log P: -0.23874658
• 摩尔折射率: 94.2993 cm^3
• 极化性: 35.060333 Å^3
• 极化表面积: 102.93 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.75
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7