5-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 392920
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1c(noc1C1CCN(C(=O)c2c(nc(nc2)c2cnccc2)O)CC1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H22N6O3/c1-12(2)16-24-19(29-25-16)13-5-8-26(9-6-13)20(28)15-11-22-17(23-18(15)27)14-4-3-7-21-10-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,22,23,27)
• InChIKey: SNLORNIOFPZYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.742904
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3511527
• LogD (pH = 7.4): 3.358835
• Log P: 3.3591294
• 摩尔折射率: 117.8215 cm^3
• 极化性: 40.043037 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.4
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 4