5-(2-ethylphenyl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 749200
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: n1c(N2CCN(CC2)C)ncc(c1c1ccc(cc1)C)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1c1cnc(nc1c1ccc(cc1)C)N1CCN(CC1)C
• InChI: InChI=1S/C24H28N4/c1-4-19-7-5-6-8-21(19)22-17-25-24(28-15-13-27(3)14-16-28)26-23(22)20-11-9-18(2)10-12-20/h5-12,17H,4,13-16H2,1-3H3
• InChIKey: UNUNCISZWMRSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylphenyl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-(2-ethylphenyl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-(2-ethylphenyl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9145908
• LogD (pH = 7.4): 5.5208845
• Log P: 5.8353972
• 摩尔折射率: 117.7308 cm^3
• 极化性: 47.13341 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4