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

• ChemBase编号: 794745
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C21H26N4O2/c1-6-18-12(3)16-8-11(2)7-15(20(16)25-18)10-22-19(26)9-17-13(4)23-14(5)24-21(17)27/h7-8,25H,6,9-10H2,1-5H3,(H,22,26)(H,23,24,27)
• InChIKey: BGKFAUVMWSQYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2016695
• LogD (pH = 7.4): 2.1959488
• Log P: 2.2017612
• 摩尔折射率: 107.9664 cm^3
• 极化性: 41.40724 Å^3
• 极化表面积: 86.35 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: 2.77
• LOG S: -4.24
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5