5-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 761889
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cnc(nc2)CC)CC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N6O2/c1-3-14-17-9-12(10-18-14)16(24)22-6-4-21(5-7-22)13-8-15(23)20(2)19-11-13/h8-11H,3-7H2,1-2H3
• InChIKey: LBIZOCAGUQLQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11462951
• LogD (pH = 7.4): -0.11461703
• Log P: -0.11461687
• 摩尔折射率: 91.4592 cm^3
• 极化性: 32.991146 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.7
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3