N-ethyl-N-[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 721205
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(N2CC(N(C(=O)C)CC)CC2)nc(ncc1CC)C
• Canonical SMILES: CCN(C1CCN(C1)c1nc(C)ncc1CC)C(=O)C
• InChI: InChI=1S/C15H24N4O/c1-5-13-9-16-11(3)17-15(13)18-8-7-14(10-18)19(6-2)12(4)20/h9,14H,5-8,10H2,1-4H3
• InChIKey: XAZPSEYYVDOFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-ethyl-N-[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-ethyl-N-[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2730634
• LogD (pH = 7.4): 1.9080902
• Log P: 1.9275168
• 摩尔折射率: 81.3365 cm^3
• 极化性: 30.259727 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4