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

• ChemBase编号: 860189
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n12c(N3CCN(Cc4nc(ncc4)CC)CC3)ccnc1nnc2
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C16H20N8/c1-2-14-17-5-3-13(20-14)11-22-7-9-23(10-8-22)15-4-6-18-16-21-19-12-24(15)16/h3-6,12H,2,7-11H2,1H3
• InChIKey: MZWLAFFRWMBNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-ethyl-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]pyrimidine
• 别名: 5-{4-[(2-ethylpyrimidin-4-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): -0.64347386
• LogD (pH = 7.4): 0.03682834
• Log P: 0.05835197
• 摩尔折射率: 94.7438 cm^3
• 极化性: 34.09416 Å^3
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -1.16
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4