2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine

• ChemBase编号: 773523
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(onc1CC(C)C)C1CN(c2nc(c3cnccc3)ccn2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)11-18-24-19(27-25-18)16-6-4-10-26(13-16)20-22-9-7-17(23-20)15-5-3-8-21-12-15/h3,5,7-9,12,14,16H,4,6,10-11,13H2,1-2H3
• InChIKey: HTBDJJZGYJOHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8957531
• LogD (pH = 7.4): 3.9205747
• Log P: 3.9209003
• 摩尔折射率: 104.8041 cm^3
• 极化性: 40.119 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.46
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5