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

• ChemBase编号: 755168
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(noc1C)CN1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H22N6O/c1-3-14-16-5-4-13(18-14)10-20-6-8-21(9-7-20)11-15-17-12(2)22-19-15/h4-5H,3,6-11H2,1-2H3
• InChIKey: BHXNUMLMFUREFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7338785
• LogD (pH = 7.4): 1.3348445
• Log P: 1.3517358
• 摩尔折射率: 85.2243 cm^3
• 极化性: 31.994808 Å^3
• 极化表面积: 71.18 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: -0.78
• LOG S: -1.04
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5