4-ethyl-6-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 349132
• 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)c1ccc(cc1)C)CN1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C21H26N6/c1-3-19-12-20(23-15-22-19)27-10-8-26(9-11-27)14-18-13-24-25-21(18)17-6-4-16(2)5-7-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,24,25)
• InChIKey: FCVLTNUXHFTAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.508289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7340413
• LogD (pH = 7.4): 3.6314158
• Log P: 4.006417
• 摩尔折射率: 110.8383 cm^3
• 极化性: 42.424362 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