6-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 725137
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-10-14(11-13(2)18-12)21-6-8-22(9-7-21)17(24)15-4-5-16(23)20(3)19-15/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: FYCWZICZOXBHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6013137
• LogD (pH = 7.4): -1.301983
• Log P: 0.3100898
• 摩尔折射率: 92.3193 cm^3
• 极化性: 33.98302 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2