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

• ChemBase编号: 475194
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc(on1)CN1CCC(c2nc(nc(c2)O)C)CC1)c1occc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H19N5O3/c1-11-18-13(9-15(23)19-11)12-4-6-22(7-5-12)10-16-20-17(21-25-16)14-3-2-8-24-14/h2-3,8-9,12H,4-7,10H2,1H3,(H,18,19,23)
• InChIKey: YJHRBOSIYOPCTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1281441
• LogD (pH = 7.4): 2.5045936
• Log P: 2.655106
• 摩尔折射率: 102.3166 cm^3
• 极化性: 34.588387 Å^3
• 极化表面积: 101.31 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: 2.08
• LOG S: -2.46
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4