2-(ethylsulfanyl)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 763189
• 分子式: C15H23N7S
• 平均质量: 333.45502
• 单一同位素质量: 333.17356477
• SMILES: n1cnn(c1)CCN1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H23N7S/c1-2-23-15-17-9-14(10-18-15)11-21-5-3-20(4-6-21)7-8-22-13-16-12-19-22/h9-10,12-13H,2-8,11H2,1H3
• InChIKey: VUEAQUKBBRAGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(ethylthio)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94908506
• LogD (pH = 7.4): 0.6427238
• Log P: 0.9413462
• 摩尔折射率: 106.9843 cm^3
• 极化性: 35.954445 Å^3
• 极化表面积: 62.97 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: 0
• Log P: -0.52
• LOG S: -1.49
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7