4-ethyl-6-(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 359593
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CCN(Cc3c(Cn4nccc4)cccc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H26N6/c1-2-20-14-21(23-17-22-20)26-12-10-25(11-13-26)15-18-6-3-4-7-19(18)16-27-9-5-8-24-27/h3-9,14,17H,2,10-13,15-16H2,1H3
• InChIKey: IWZBSNFOTUGCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-{4-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96426004
• LogD (pH = 7.4): 2.889966
• Log P: 3.3080688
• 摩尔折射率: 120.8615 cm^3
• 极化性: 41.04137 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6