1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

• ChemBase编号: 369852
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-3-15-13(2)16(21-17(19)20-15)22-11-9-18(23,10-12-22)14-7-5-4-6-8-14/h4-8,23H,3,9-12H2,1-2H3,(H2,19,20,21)
• InChIKey: XYAUOBPZIAQGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol
• 别名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.99752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1913832
• LogD (pH = 7.4): 2.496748
• Log P: 2.9137259
• 摩尔折射率: 94.5969 cm^3
• 极化性: 34.869167 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3