2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 584158
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1c(=O)[nH]c(nc1C)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O2/c1-13-18-10-16(8-9-21(18)29-23(13)17-6-4-5-7-20(17)25)12-26-22(30)11-19-14(2)27-15(3)28-24(19)31/h4-10,29H,11-12H2,1-3H3,(H,26,30)(H,27,28,31)
• InChIKey: NDOJVOQPARWIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6760883
• LogD (pH = 7.4): 2.670372
• Log P: 2.6761844
• 摩尔折射率: 118.4816 cm^3
• 极化性: 46.632668 Å^3
• 极化表面积: 86.35 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: 3
• Log P: 3.73
• LOG S: -5.44
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5