2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 588768
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(CC(=O)N(CC#Cc2ccccc2)CCCC)c(nc(nc1C)N)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)nc(nc1C)N)CC#Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-4-5-13-25(14-9-12-18-10-7-6-8-11-18)20(26)15-19-16(2)23-21(22)24-17(19)3/h6-8,10-11H,4-5,13-15H2,1-3H3,(H2,22,23,24)
• InChIKey: VVSJXFIWOLEQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7915537
• LogD (pH = 7.4): 2.960062
• Log P: 2.96271
• 摩尔折射率: 103.593 cm^3
• 极化性: 39.474827 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.06
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 8