2-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 680085
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: N(C(=O)CNCCNc1nccc(c1)C)c1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCNc1nccc(c1)C
• InChI: InChI=1S/C14H18N6O/c1-11-2-3-17-12(8-11)18-6-5-16-10-14(21)20-13-9-15-4-7-19-13/h2-4,7-9,16H,5-6,10H2,1H3,(H,17,18)(H,19,20,21)
• InChIKey: UYRVGLMZIONPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)-N-(pyrazin-2-yl)acetamide
• 别名: 2-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338236
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7713032
• LogD (pH = 7.4): -0.60195965
• Log P: 0.0432249
• 摩尔折射率: 82.5356 cm^3
• 极化性: 30.23869 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.15
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 7