N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 843436
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)CSc1cn(c2c1cccc2)C)C(C)(C)C
• Canonical SMILES: O=C(NCc1cc(=O)[nH]c(n1)C(C)(C)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O2S/c1-20(2,3)19-22-13(9-17(25)23-19)10-21-18(26)12-27-16-11-24(4)15-8-6-5-7-14(15)16/h5-9,11H,10,12H2,1-4H3,(H,21,26)(H,22,23,25)
• InChIKey: YSUMQWBGCZYWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 9.191402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4713902
• LogD (pH = 7.4): 2.4653113
• Log P: 2.471476
• 摩尔折射率: 109.9048 cm^3
• 极化性: 42.773964 Å^3
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6