N-{1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 560658
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(Cc2nc(ncc2)CC)CC(NC(=O)C)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C13H20N4O/c1-3-13-14-6-4-11(16-13)8-17-7-5-12(9-17)15-10(2)18/h4,6,12H,3,5,7-9H2,1-2H3,(H,15,18)
• InChIKey: RKTKAMCIUUUJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.322172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7174444
• LogD (pH = 7.4): 0.2805991
• Log P: 0.33338177
• 摩尔折射率: 69.9543 cm^3
• 极化性: 27.041332 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4