2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 633032
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-15-18-6-8-21(15)11-17(24)22-7-4-5-13(10-22)14-9-16(23)20-12(2)19-14/h6,8-9,13H,3-5,7,10-11H2,1-2H3,(H,19,20,23)
• InChIKey: UXIMGGJDBBRKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54224175
• LogD (pH = 7.4): 1.4267426
• Log P: 1.6064343
• 摩尔折射率: 90.4941 cm^3
• 极化性: 34.320297 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4