5-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 687950
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1c(N2CCN(c3cc(N4CCCCC4)ncn3)CC2)cn[nH]c1=O
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCN(CC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C17H23N7O/c25-17-10-14(12-20-21-17)22-6-8-24(9-7-22)16-11-15(18-13-19-16)23-4-2-1-3-5-23/h10-13H,1-9H2,(H,21,25)
• InChIKey: MJYQIKSDTYKINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379466
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21432716
• LogD (pH = 7.4): 1.2688674
• Log P: 1.3407048
• 摩尔折射率: 100.0656 cm^3
• 极化性: 35.425102 Å^3
• 极化表面积: 76.96 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.99
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3