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

• ChemBase编号: 425109
• 分子式: C16H20N8S
• 平均质量: 356.4486
• 单一同位素质量: 356.15316368
• SMILES: n12c(N3CCN(Cc4cnc(nc4)SCC)CC3)ccnc1nnc2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C16H20N8S/c1-2-25-16-18-9-13(10-19-16)11-22-5-7-23(8-6-22)14-3-4-17-15-21-20-12-24(14)15/h3-4,9-10,12H,2,5-8,11H2,1H3
• InChIKey: HBNCMOUCKUNBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6248804
• LogD (pH = 7.4): 0.21788846
• Log P: 0.2522936
• 摩尔折射率: 103.5174 cm^3
• 极化性: 37.249134 Å^3
• 极化表面积: 75.34 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.3
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5