5,6-dimethyl-2-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 477950
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H22N6O2/c1-14-11-18(27)26(23-15(14)2)12-19(28)24-7-9-25(10-8-24)20-16-5-3-4-6-17(16)21-13-22-20/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: SBZYKTGBWSLAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590582
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1587596
• LogD (pH = 7.4): 1.2243303
• Log P: 1.2252358
• 摩尔折射率: 106.996 cm^3
• 极化性: 40.729454 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: -0.1
• LOG S: -3.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3