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

• ChemBase编号: 552954
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C22H28N4O2/c1-6-18-13(4)16-9-12(3)8-15(21(16)25-18)11-23-20(27)10-17-14(5)24-19(7-2)26-22(17)28/h8-9,25H,6-7,10-11H2,1-5H3,(H,23,27)(H,24,26,28)
• InChIKey: UTFPCQKJYLQIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-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: 9.187867
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9022014
• LogD (pH = 7.4): 2.8960822
• Log P: 2.902297
• 摩尔折射率: 112.5933 cm^3
• 极化性: 43.25094 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: 3.3
• LOG S: -4.79
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6