2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 781541
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-3-18-22-13(2)17(20(27)24-18)12-19(26)23-15-8-10-25(11-9-15)16-6-4-14(21)5-7-16/h4-7,15H,3,8-12H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: KIRIMRRAWZBKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3249146
• LogD (pH = 7.4): 1.3836577
• Log P: 1.3907638
• 摩尔折射率: 103.3041 cm^3
• 极化性: 38.38508 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5