2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 820892
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1cc(F)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H25FN4O2/c1-5-17-11(3)15-8-14(22)7-13(20(15)25-17)10-23-19(27)9-16-12(4)24-18(6-2)26-21(16)28/h7-8,25H,5-6,9-10H2,1-4H3,(H,23,27)(H,24,26,28)
• InChIKey: SOCONOWIYFKYOM-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-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.937867
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5314307
• LogD (pH = 7.4): 2.5206027
• Log P: 2.5315776
• 摩尔折射率: 107.7685 cm^3
• 极化性: 41.137577 Å^3
• 极化表面积: 86.35 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: 3
• Log P: 2.98
• LOG S: -4.55
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6