2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 850126
• 分子式: C14H14F2N4O2
• 平均质量: 308.2833664
• 单一同位素质量: 308.10848215
• SMILES: c1(c(c(ccc1OC)CNCC(=O)Nc1nccnc1)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNCC(=O)Nc1cnccn1
• InChI: InChI=1S/C14H14F2N4O2/c1-22-10-3-2-9(13(15)14(10)16)6-18-8-12(21)20-11-7-17-4-5-19-11/h2-5,7,18H,6,8H2,1H3,(H,19,20,21)
• InChIKey: JDAXGEGELVXAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-[(2,3-difluoro-4-methoxybenzyl)amino]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8932678
• LogD (pH = 7.4): 0.5461181
• Log P: 0.7307251
• 摩尔折射率: 76.5636 cm^3
• 极化性: 28.370468 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.26
• LOG S: -2.52
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6