4-ethyl-6-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 665625
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(oc(nn1)CCC)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C15H22N6O/c1-3-5-14-18-19-15(22-14)21-8-6-20(7-9-21)13-10-12(4-2)16-11-17-13/h10-11H,3-9H2,1-2H3
• InChIKey: CIGONWLNASGEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.805337
• LogD (pH = 7.4): 2.246174
• Log P: 2.2562416
• 摩尔折射率: 87.2989 cm^3
• 极化性: 31.239195 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.11
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5