2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(quinoxalin-6-yl)acetamide

• ChemBase编号: 452831
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc2nccnc2cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H18N6O2/c25-17(22-13-3-4-15-16(9-13)20-6-5-19-15)12-24-18(26)10-14(11-21-24)23-7-1-2-8-23/h3-6,9-11H,1-2,7-8,12H2,(H,22,25)
• InChIKey: XZPUNWOOBMSGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(quinoxalin-6-yl)acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(quinoxalin-6-yl)acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-6-quinoxalinylacetamide

理论计算性质

JChem

• Acid pKa: 11.681362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24617389
• LogD (pH = 7.4): 0.24621814
• Log P: 0.24624164
• 摩尔折射率: 97.8471 cm^3
• 极化性: 37.043766 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.2
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4