2-methyl-6-(1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 861334
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CC(c3nc(nc(c3)O)C)CCC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C21H26N6O2/c1-13(2)9-18-25-21(29-26-18)15-6-7-19(22-11-15)27-8-4-5-16(12-27)17-10-20(28)24-14(3)23-17/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3,(H,23,24,28)
• InChIKey: DLJAXQUUPBAPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.671284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.743774
• LogD (pH = 7.4): 4.826073
• Log P: 4.827238
• 摩尔折射率: 122.5786 cm^3
• 极化性: 41.83369 Å^3
• 极化表面积: 101.06 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: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.09
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 5