6-(4-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

• ChemBase编号: 705156
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: c12c(N3CCC(Cn4nnc(c4)c4cnccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cn1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H19N9/c1-2-14(8-19-5-1)15-10-27(25-24-15)9-13-3-6-26(7-4-13)18-16-17(21-11-20-16)22-12-23-18/h1-2,5,8,10-13H,3-4,6-7,9H2,(H,20,21,22,23)
• InChIKey: NIOHCMKVHVQLER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840754
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4121951
• LogD (pH = 7.4): 1.5335791
• Log P: 1.5388278
• 摩尔折射率: 112.5342 cm^3
• 极化性: 39.16315 Å^3
• 极化表面积: 101.3 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: 1.47
• LOG S: -3.09
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4