2-methoxy-5-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 754278
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1c1ccccc1)N1CCN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-25-17-19-11-14(12-20-17)13-23-7-9-24(10-8-23)18-21-16(22-26-18)15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: ZYMJIMSFWKSTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.354376
• LogD (pH = 7.4): 3.028589
• Log P: 3.0497284
• 摩尔折射率: 109.7233 cm^3
• 极化性: 37.189957 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.47
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5