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

• ChemBase编号: 747564
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cn1c(=O)nccc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C19H22N4O2/c1-4-16-13(3)15-9-12(2)8-14(18(15)22-16)10-21-17(24)11-23-7-5-6-20-19(23)25/h5-9,22H,4,10-11H2,1-3H3,(H,21,24)
• InChIKey: SYDTZMIUNKSMEP-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-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.433253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.044148
• LogD (pH = 7.4): 2.044148
• Log P: 2.044148
• 摩尔折射率: 98.2342 cm^3
• 极化性: 37.720745 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: 1.87
• LOG S: -3.27
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5