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

• ChemBase编号: 579459
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-5-18-21-13(3)15(20(26)23-18)10-19(25)24(4)11-17-12(2)14-8-6-7-9-16(14)22-17/h6-9,22H,5,10-11H2,1-4H3,(H,21,23,26)
• InChIKey: ZPBSOBVXCCHSCR-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-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8103646
• LogD (pH = 7.4): 1.8042539
• Log P: 1.8104692
• 摩尔折射率: 102.6526 cm^3
• 极化性: 39.72449 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5