2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(6-methoxypyridin-3-yl)acetamide

• ChemBase编号: 503754
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H17N5O3/c1-18(2)11-6-14(21)19(16-8-11)9-12(20)17-10-4-5-13(22-3)15-7-10/h4-8H,9H2,1-3H3,(H,17,20)
• InChIKey: HFGVTHVJCZDYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(6-methoxypyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(6-methoxypyridin-3-yl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(6-methoxy-3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.611603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26642504
• LogD (pH = 7.4): -0.2663029
• Log P: -0.26627454
• 摩尔折射率: 83.5335 cm^3
• 极化性: 30.053156 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.79
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5