5-ethyl-2-methyl-4-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 592992
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCN(c2nc(ncc2CC)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-3-17-13-22-16(2)24-21(17)27-11-9-26(10-12-27)15-19-14-23-25-20(19)18-7-5-4-6-8-18/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,25)
• InChIKey: GDDHZVFVQFSSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.475441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.798909
• LogD (pH = 7.4): 3.8379753
• Log P: 4.207938
• 摩尔折射率: 110.8453 cm^3
• 极化性: 42.427902 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.42
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5