2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(9H-purin-6-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 783319
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8O/c1-12(2)16-19-4-5-26(16)13(3)18(27)25-8-6-24(7-9-25)17-14-15(21-10-20-14)22-11-23-17/h4-5,10-13H,6-9H2,1-3H3,(H,20,21,22,23)
• InChIKey: QDZOYXANQJGYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(9H-purin-6-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]propan-1-one
• 别名: 6-{4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 10.004594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13164134
• LogD (pH = 7.4): 0.9364929
• Log P: 1.1951029
• 摩尔折射率: 102.1352 cm^3
• 极化性: 38.586037 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4