2-{1-[(3-methoxyphenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 630866
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(N3CC(N(Cc4cc(OC)ccc4)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-27-16-4-2-3-14(9-16)10-24-6-7-25(11-15(24)5-8-26)19-17-18(21-12-20-17)22-13-23-19/h2-4,9,12-13,15,26H,5-8,10-11H2,1H3,(H,20,21,22,23)
• InChIKey: UWVDTHIJCLTSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.84013
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.83955365
• LogD (pH = 7.4): 0.8401702
• Log P: 1.2495033
• 摩尔折射率: 104.2813 cm^3
• 极化性: 39.75876 Å^3
• 极化表面积: 90.4 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: 2
• Log P: 1.74
• LOG S: -2.36
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 6