2-{1-[(6-methylpyridin-2-yl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 665508
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(N3CC(N(Cc4nc(ccc4)C)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H23N7O/c1-13-3-2-4-14(23-13)9-24-6-7-25(10-15(24)5-8-26)18-16-17(20-11-19-16)21-12-22-18/h2-4,11-12,15,26H,5-10H2,1H3,(H,19,20,21,22)
• InChIKey: XALZOLXRXKXASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.925881
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.82978183
• LogD (pH = 7.4): 0.24822257
• Log P: 0.4023442
• 摩尔折射率: 99.7305 cm^3
• 极化性: 38.108288 Å^3
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -0.14
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5