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

• ChemBase编号: 627317
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: c12c(N3CC(N(Cc4c(cc(cc4)OC)F)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H23FN6O2/c1-28-15-3-2-13(16(20)8-15)9-25-5-6-26(10-14(25)4-7-27)19-17-18(22-11-21-17)23-12-24-19/h2-3,8,11-12,14,27H,4-7,9-10H2,1H3,(H,21,22,23,24)
• InChIKey: SYWDASGSWFEPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94655
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.06345508
• LogD (pH = 7.4): 1.2053775
• Log P: 1.3922052
• 摩尔折射率: 104.4977 cm^3
• 极化性: 39.44929 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: 1.84
• LOG S: -2.58
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 6