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

• ChemBase编号: 543486
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CN1CC(c2nc(nc(c2)O)C)CCC1)c1c(C)cccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H23N5O2/c1-13-6-3-4-8-16(13)20-23-19(27-24-20)12-25-9-5-7-15(11-25)17-10-18(26)22-14(2)21-17/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,21,22,26)
• InChIKey: MDMUGXJLYSLBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6247594
• LogD (pH = 7.4): 4.0640535
• Log P: 4.2452564
• 摩尔折射率: 114.8129 cm^3
• 极化性: 39.423306 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.45
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4