2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

• ChemBase编号: 856977
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nc(cc(n1)OC)OC)N1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C15H23N7O2/c1-4-22-12(16-11-17-22)10-20-5-7-21(8-6-20)15-18-13(23-2)9-14(19-15)24-3/h9,11H,4-8,10H2,1-3H3
• InChIKey: NEZHWWMARFZIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• IUPAC传统名: 2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• 别名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2600225
• LogD (pH = 7.4): 1.450009
• Log P: 1.4530454
• 摩尔折射率: 103.4661 cm^3
• 极化性: 33.903374 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.66
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6