2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 587679
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(N2CC(N(Cc3cc(cc(c3)OC)OC)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-28-17-9-15(10-18(11-17)29-2)12-25-6-7-26(13-16(25)4-8-27)21-19-3-5-22-20(19)23-14-24-21/h3,5,9-11,14,16,27H,4,6-8,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: OKVMCQZGWYCAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.559555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.61053425
• LogD (pH = 7.4): 1.5826638
• Log P: 1.9043359
• 摩尔折射率: 112.9205 cm^3
• 极化性: 43.15612 Å^3
• 极化表面积: 86.74 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: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.16
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7