2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 587757
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(n(ncc1)C)C(NCC(=O)Nc1nccnc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C13H18N6O2/c1-19-11(3-4-17-19)10(9-21-2)16-8-13(20)18-12-7-14-5-6-15-12/h3-7,10,16H,8-9H2,1-2H3,(H,15,18,20)
• InChIKey: OAZACMBAXQQXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1830342
• LogD (pH = 7.4): -1.1027808
• Log P: -1.0363548
• 摩尔折射率: 89.1622 cm^3
• 极化性: 29.371082 Å^3
• 极化表面积: 93.96 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: -0.94
• LOG S: -1.83
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7