2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 458170
• 分子式: C22H19FN4O3
• 平均质量: 406.4096632
• 单一同位素质量: 406.14411871
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1c(=O)[nH]c(=O)[nH]c1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O3/c1-12-16-8-13(10-24-19(28)9-14-11-25-22(30)27-21(14)29)6-7-18(16)26-20(12)15-4-2-3-5-17(15)23/h2-8,11,26H,9-10H2,1H3,(H,24,28)(H2,25,27,29,30)
• InChIKey: CGGNSEJCJBYZIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673663
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.127876
• LogD (pH = 7.4): 2.1256247
• Log P: 2.1279047
• 摩尔折射率: 109.2821 cm^3
• 极化性: 43.424294 Å^3
• 极化表面积: 103.09 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: 4
• Log P: 3.2
• LOG S: -4.9
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 5