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

• ChemBase编号: 366894
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n1(c(CN2CC(N(Cc3cc(cc(c3)OC)OC)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H31N5O3/c1-31-22-13-19(14-23(15-22)32-2)16-28-11-10-27(17-20(28)6-12-30)18-21-5-3-9-29(21)24-25-7-4-8-26-24/h3-5,7-9,13-15,20,30H,6,10-12,16-18H2,1-2H3
• InChIKey: UZWCYTGHTPKKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0096137235
• LogD (pH = 7.4): 1.7139858
• Log P: 2.237313
• 摩尔折射率: 135.2579 cm^3
• 极化性: 48.15602 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.06
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7