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

• ChemBase编号: 759953
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(oc(nn1)C)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C12H16N6O2/c1-9-15-16-12(20-9)18-7-5-17(6-8-18)11-13-4-3-10(14-11)19-2/h3-4H,5-8H2,1-2H3
• InChIKey: WIUOJHYZFSTVQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.75297
• LogD (pH = 7.4): 0.7997136
• Log P: 0.80034584
• 摩尔折射率: 75.2618 cm^3
• 极化性: 26.553019 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 3