2-hydroxy-4-(methylsulfanyl)-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)butan-1-one

• ChemBase编号: 665236
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n12c(N3CCN(C(=O)C(CCSC)O)CC3)ccnc1nnc2
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)c1ccnc2n1cnn2)O
• InChI: InChI=1S/C14H20N6O2S/c1-23-9-3-11(21)13(22)19-7-5-18(6-8-19)12-2-4-15-14-17-16-10-20(12)14/h2,4,10-11,21H,3,5-9H2,1H3
• InChIKey: BMJWZDQIYHBPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)butan-1-one
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-1-(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)butan-1-one
• 别名: 4-(methylthio)-1-oxo-1-(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)butan-2-ol

理论计算性质

JChem

• Acid pKa: 13.144038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4789947
• LogD (pH = 7.4): -1.4788659
• Log P: -1.4788634
• 摩尔折射率: 92.2938 cm^3
• 极化性: 33.476395 Å^3
• 极化表面积: 86.86 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: 1
• Log P: -0.86
• LOG S: -2.23
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5