2-ethyl-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 447293
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2cnc(nc2)CC)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-19-20-14-17(15-21-19)16-23-10-8-22(9-11-23)12-13-24-18-6-4-3-5-7-18/h3-7,14-15H,2,8-13,16H2,1H3
• InChIKey: RHAYHBTXCOVMMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43161014
• LogD (pH = 7.4): 2.1242375
• Log P: 2.5616589
• 摩尔折射率: 97.1186 cm^3
• 极化性: 37.63845 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.43
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7