2-{1-[(2-fluorophenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 406205
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(N2CC(N(Cc3c(F)cccc3)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H22FN5O/c20-17-4-2-1-3-14(17)11-24-8-9-25(12-15(24)6-10-26)19-16-5-7-21-18(16)22-13-23-19/h1-5,7,13,15,26H,6,8-12H2,(H,21,22,23)
• InChIKey: WXKBDNDRIYFRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.559526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.01687523
• LogD (pH = 7.4): 2.1111438
• Log P: 2.3623803
• 摩尔折射率: 100.2105 cm^3
• 极化性: 37.775425 Å^3
• 极化表面积: 68.28 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.14
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5