6-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 850158
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(ncnn1CC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H22N6O/c1-3-21-14(16-10-17-21)9-20-6-4-5-12(8-20)13-7-15(22)19-11(2)18-13/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,19,22)
• InChIKey: RKYJXIXHYHMPDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50412333
• LogD (pH = 7.4): 1.4813327
• Log P: 1.5312171
• 摩尔折射率: 96.5706 cm^3
• 极化性: 31.819061 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.4
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4