2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(quinolin-7-yl)acetamide

• ChemBase编号: 851529
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1cc2ncccc2cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C20H21N5O2/c26-19(23-16-7-6-15-5-4-8-21-18(15)11-16)14-25-20(27)12-17(13-22-25)24-9-2-1-3-10-24/h4-8,11-13H,1-3,9-10,14H2,(H,23,26)
• InChIKey: WRWLZRWOGFNILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(quinolin-7-yl)acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-(quinolin-7-yl)acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-7-quinolinylacetamide

理论计算性质

JChem

• Acid pKa: 11.682104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.504617
• LogD (pH = 7.4): 1.5223778
• Log P: 1.5226324
• 摩尔折射率: 104.977 cm^3
• 极化性: 39.765408 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4