1-[(6-ethoxypyridin-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 510508
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n12c(N3CCN(Cc4cnc(cc4)OCC)CC3)ccnc1nnc2
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C17H21N7O/c1-2-25-15-4-3-14(11-19-15)12-22-7-9-23(10-8-22)16-5-6-18-17-21-20-13-24(16)17/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: YOVSCVYFSDYSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(6-ethoxypyridin-3-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): -1.2413927
• LogD (pH = 7.4): 0.06741623
• Log P: 0.19169259
• 摩尔折射率: 98.7188 cm^3
• 极化性: 35.74067 Å^3
• 极化表面积: 71.68 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: 0.54
• LOG S: -1.13
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 5