N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 652675
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cc1cnc[nH]c1=O)C
• InChI: InChI=1S/C15H18N4O2/c1-3-11-4-5-13(17-7-11)9-19(2)14(20)6-12-8-16-10-18-15(12)21/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,16,18,21)
• InChIKey: BKSONDYCBOMLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.378003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09980631
• LogD (pH = 7.4): 0.14408873
• Log P: 0.14876688
• 摩尔折射率: 78.674 cm^3
• 极化性: 29.954748 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -0.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5