2-{[(2-ethoxypyridin-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 780318
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(c(CNCC(=O)Nc2nccnc2)cccn1)OCC
• Canonical SMILES: CCOc1ncccc1CNCC(=O)Nc1nccnc1
• InChI: InChI=1S/C14H17N5O2/c1-2-21-14-11(4-3-5-18-14)8-16-10-13(20)19-12-9-15-6-7-17-12/h3-7,9,16H,2,8,10H2,1H3,(H,17,19,20)
• InChIKey: QWLOCAICKLGLBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.337591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4914129
• LogD (pH = 7.4): -0.023134079
• Log P: 0.17891432
• 摩尔折射率: 79.036 cm^3
• 极化性: 29.861471 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.14
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7