diethyl({1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 688716
• 分子式: C17H25N9
• 平均质量: 355.4407
• 单一同位素质量: 355.22329185
• SMILES: n1n(cc(n1)CN(CC)CC)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCN(Cc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2)CC
• InChI: InChI=1S/C17H25N9/c1-3-24(4-2)9-13-10-26(23-22-13)14-5-7-25(8-6-14)17-15-16(19-11-18-15)20-12-21-17/h10-12,14H,3-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: LSUXBVIPVMGOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: diethyl({1-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-ethyl-N-({1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.842147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.033647
• LogD (pH = 7.4): 0.6796982
• Log P: 0.99930835
• 摩尔折射率: 112.6266 cm^3
• 极化性: 38.003956 Å^3
• 极化表面积: 91.65 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.61
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8