5-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 846881
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(nc(c1)C)CCC)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C16H22N6O/c1-3-4-14-18-12(2)9-15(19-14)22-7-5-21(6-8-22)13-10-16(23)20-17-11-13/h9-11H,3-8H2,1-2H3,(H,20,23)
• InChIKey: WFISCERBHBFQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]-2H-pyridazin-3-one
• 别名: 5-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.566437
• LogD (pH = 7.4): 1.7567245
• Log P: 1.8506962
• 摩尔折射率: 91.6253 cm^3
• 极化性: 33.01083 Å^3
• 极化表面积: 73.72 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.75
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4