2-ethoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 768311
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(ncc(c1C)C(NC(=O)COCC)C)c1ccncc1
• Canonical SMILES: CCOCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C16H20N4O2/c1-4-22-10-15(21)19-11(2)14-9-18-16(20-12(14)3)13-5-7-17-8-6-13/h5-9,11H,4,10H2,1-3H3,(H,19,21)
• InChIKey: MXCPRYIJLZYZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-ethoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-ethoxy-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.265092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.902476
• LogD (pH = 7.4): 0.90516776
• Log P: 0.90520275
• 摩尔折射率: 94.106 cm^3
• 极化性: 32.62786 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.05
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6