3-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 535510
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCC)CC2)nc(cnc1C)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H24N6S/c1-4-24-17-19-10-15(11-20-17)12-22-5-7-23(8-6-22)16-14(3)18-9-13(2)21-16/h9-11H,4-8,12H2,1-3H3
• InChIKey: VSZUBRRJZWPTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2-(ethylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0356716
• LogD (pH = 7.4): 1.6912686
• Log P: 1.7112582
• 摩尔折射率: 100.499 cm^3
• 极化性: 37.77182 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.31
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5