2-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase编号: 853296
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(c2nc(c3ccccc3)ccn2)CC1
• Canonical SMILES: CC(c1nnc(o1)N1CCN(CC1)c1nccc(n1)c1ccccc1)(C)C
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)17-23-24-19(27-17)26-13-11-25(12-14-26)18-21-10-9-16(22-18)15-7-5-4-6-8-15/h4-10H,11-14H2,1-3H3
• InChIKey: AKMRFIXYXXIAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC传统名: 2-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-phenylpyrimidine
• 别名: 2-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1891184
• LogD (pH = 7.4): 4.196082
• Log P: 4.1961718
• 摩尔折射率: 106.9517 cm^3
• 极化性: 40.3889 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.21
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4