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

• ChemBase编号: 820339
• 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)Cn1c(=O)[nH]c(=O)cc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O3/c1-13-16-10-14(11-24-20(29)12-27-9-8-19(28)26-22(27)30)6-7-18(16)25-21(13)15-4-2-3-5-17(15)23/h2-10,25H,11-12H2,1H3,(H,24,29)(H,26,28,30)
• InChIKey: OKGPCKAUBVNERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746834
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3096623
• LogD (pH = 7.4): 2.3077593
• Log P: 2.3096867
• 摩尔折射率: 109.6399 cm^3
• 极化性: 43.424294 Å^3
• 极化表面积: 94.3 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: 2.53
• LOG S: -4.32
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5