6-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 564267
• 分子式: C14H19N9
• 平均质量: 313.36096
• 单一同位素质量: 313.17634165
• SMILES: c12c(N3CCN(Cc4ncnn4CC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H19N9/c1-2-23-11(15-10-20-23)7-21-3-5-22(6-4-21)14-12-13(17-8-16-12)18-9-19-14/h8-10H,2-7H2,1H3,(H,16,17,18,19)
• InChIKey: BPSYIQBLWPFFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.845932
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.24188806
• LogD (pH = 7.4): 0.13150433
• Log P: 0.1488646
• 摩尔折射率: 99.1433 cm^3
• 极化性: 32.489395 Å^3
• 极化表面积: 91.65 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: 1
• Log P: 0.96
• LOG S: -1.3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4