4,5-dimethyl-6-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 379429
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H22N6O2/c1-4-5-13-19-20-15(24-13)16(23)22-8-6-21(7-9-22)14-11(2)12(3)17-10-18-14/h10H,4-9H2,1-3H3
• InChIKey: QWQMEMWHDULQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-{4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]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): 0.49150795
• LogD (pH = 7.4): 0.9419379
• Log P: 0.9523706
• 摩尔折射率: 92.1603 cm^3
• 极化性: 32.920475 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.93
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4