2-{[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 413225
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1=C(CCC(=O)N1CCNCC(=O)Nc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-17(22-16-12-19-8-9-21-16)13-20-10-11-24-18(26)7-6-15(23-24)14-4-2-1-3-5-14/h1-5,8-9,12,20H,6-7,10-11,13H2,(H,21,22,25)
• InChIKey: YASKIYKVGYQBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.33784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0618367
• LogD (pH = 7.4): -0.42954025
• Log P: -0.06701553
• 摩尔折射率: 97.6161 cm^3
• 极化性: 36.802 Å^3
• 极化表面积: 99.58 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: 0.65
• LOG S: -2.33
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7