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

• ChemBase编号: 560531
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(N3CC(N(Cc4ccc(cc4)C)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H24N6O/c1-14-2-4-15(5-3-14)10-24-7-8-25(11-16(24)6-9-26)19-17-18(21-12-20-17)22-13-23-19/h2-5,12-13,16,26H,6-11H2,1H3,(H,20,21,22,23)
• InChIKey: ITTYVCVDHWWCNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.843592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5054314
• LogD (pH = 7.4): 1.2597795
• Log P: 1.830059
• 摩尔折射率: 102.8593 cm^3
• 极化性: 39.00256 Å^3
• 极化表面积: 81.17 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.71
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5