2-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 673604
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(c(CN2CC(N(Cc3cscc3)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H25N5OS/c26-11-4-18-14-23(9-10-24(18)13-17-5-12-27-16-17)15-19-3-1-8-25(19)20-21-6-2-7-22-20/h1-3,5-8,12,16,18,26H,4,9-11,13-15H2
• InChIKey: RQPAHRCAZLFCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13540646
• LogD (pH = 7.4): 1.6291595
• Log P: 2.3330975
• 摩尔折射率: 119.4373 cm^3
• 极化性: 41.770523 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 2.21
• LOG S: -2.12
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7