ethyl 4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 828011
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(CN2CCN(C(=O)OCC)CC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C16H21N5O2/c1-2-23-16(22)20-11-9-19(10-12-20)13-14-5-3-8-21(14)15-17-6-4-7-18-15/h3-8H,2,9-13H2,1H3
• InChIKey: HNGFHLFQPYVVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80549926
• LogD (pH = 7.4): 1.5736991
• Log P: 1.601551
• 摩尔折射率: 97.5344 cm^3
• 极化性: 33.298107 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3