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

• ChemBase编号: 464432
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-2-28-18-5-3-16(4-6-18)13-25-10-11-26(14-17(25)8-12-27)21-19-7-9-22-20(19)23-15-24-21/h3-7,9,15,17,27H,2,8,10-14H2,1H3,(H,22,23,24)
• InChIKey: SJVKUZUHWBUKEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3930462
• LogD (pH = 7.4): 1.9055135
• Log P: 2.4188151
• 摩尔折射率: 111.2059 cm^3
• 极化性: 42.478188 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.66
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 7