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

• ChemBase编号: 368345
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1c(N2CCN(CC2)C)ncc(c1c1ccc(cc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1cnc(nc1c1ccc(cc1)C)N1CCN(CC1)C
• InChI: InChI=1S/C24H28N4O/c1-4-29-22-8-6-5-7-20(22)21-17-25-24(28-15-13-27(3)14-16-28)26-23(21)19-11-9-18(2)10-12-19/h5-12,17H,4,13-16H2,1-3H3
• InChIKey: WIFSENGOCDOFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1675906
• LogD (pH = 7.4): 4.768303
• Log P: 5.076544
• 摩尔折射率: 119.3004 cm^3
• 极化性: 47.83079 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.05
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5