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

• ChemBase编号: 582320
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1cnc(nc1)c1ccccn1)c1ccccc1C
• InChI: InChI=1S/C22H25N5/c1-17-7-3-4-9-21(17)27-12-11-26(18(2)15-27)16-19-13-24-22(25-14-19)20-8-5-6-10-23-20/h3-10,13-14,18H,11-12,15-16H2,1-2H3
• InChIKey: JRSSKAXGJWCROG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1987212
• LogD (pH = 7.4): 3.8495169
• Log P: 4.2172966
• 摩尔折射率: 120.1558 cm^3
• 极化性: 42.311405 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: 3.27
• LOG S: -3.61
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4