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

• ChemBase编号: 839065
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H20N6O2/c26-17-7-5-14(22-23-17)6-8-18(27)24-9-11-25(12-10-24)19-15-3-1-2-4-16(15)20-13-21-19/h1-5,7,13H,6,8-12H2,(H,23,26)
• InChIKey: KJLLZSAVTJURFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8864084
• LogD (pH = 7.4): 0.95167965
• Log P: 0.95288867
• 摩尔折射率: 102.5509 cm^3
• 极化性: 38.88953 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.93
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4