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

• ChemBase编号: 817318
• 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(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1cnc(nc1c1ccc(cc1)C)N1CCN(CC1)C
• InChI: InChI=1S/C24H28N4O/c1-17-5-7-19(8-6-17)23-22(21-10-9-20(29-4)15-18(21)2)16-25-24(26-23)28-13-11-27(3)12-14-28/h5-10,15-16H,11-14H2,1-4H3
• InChIKey: WLDGDBOHZPJQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-2-methylphenyl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-(4-methoxy-2-methylphenyl)-4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-(4-methoxy-2-methylphenyl)-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): 3.3093154
• LogD (pH = 7.4): 4.9170213
• Log P: 5.2331576
• 摩尔折射率: 119.593 cm^3
• 极化性: 47.74249 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.25
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4