2-(2-methylphenyl)-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 693242
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: N1(c2c(cncc2)C)CCN(Cc2cnc(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H25N5/c1-17-5-3-4-6-20(17)22-24-14-19(15-25-22)16-26-9-11-27(12-10-26)21-7-8-23-13-18(21)2/h3-8,13-15H,9-12,16H2,1-2H3
• InChIKey: WMKXENJEJGJINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(2-methylphenyl)-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3937778
• LogD (pH = 7.4): 2.8261147
• Log P: 3.919496
• 摩尔折射率: 121.1502 cm^3
• 极化性: 42.2142 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.66
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4