4-ethyl-6-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 714042
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C21H26N6/c1-3-19-14-21(23-16-22-19)26-11-9-25(10-12-26)15-18-13-17(2)5-6-20(18)27-8-4-7-24-27/h4-8,13-14,16H,3,9-12,15H2,1-2H3
• InChIKey: MQBWZOFEXWVICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-{4-[5-methyl-2-(1H-pyrazol-1-yl)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): 1.2545141
• LogD (pH = 7.4): 3.2315273
• Log P: 3.7549756
• 摩尔折射率: 110.7484 cm^3
• 极化性: 41.730373 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: 2.9
• LOG S: -3.31
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5