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

• ChemBase编号: 649121
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N6/c1-17-14-22-18(2)24-21(17)26-11-9-25(10-12-26)15-19-5-3-6-20(13-19)16-27-8-4-7-23-27/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: IHZFWLGPQQYZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2,5-dimethyl-4-{4-[3-(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): 1.094748
• LogD (pH = 7.4): 3.1424625
• Log P: 3.5050595
• 摩尔折射率: 121.3087 cm^3
• 极化性: 40.965736 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.48
• LOG S: -2.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5