N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 736737
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: n1c(noc1CNC(=O)CN1CCN(c2ncccn2)CC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O2S/c1-25-11-12-19-14(24-20-12)9-18-13(23)10-21-5-7-22(8-6-21)15-16-3-2-4-17-15/h2-4H,5-11H2,1H3,(H,18,23)
• InChIKey: WMXWFUYQOBVESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.015582
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16168426
• LogD (pH = 7.4): 0.39661738
• Log P: 0.40061897
• 摩尔折射率: 97.6108 cm^3
• 极化性: 36.1041 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7