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

• ChemBase编号: 456743
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(c2c(c(nc(n2)C)C)C)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H24N6O/c1-14-15(2)22-16(3)23-21(14)27-11-9-26(10-12-27)18-13-19(28)24-25-20(18)17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3,(H,24,28)
• InChIKey: VUMOCZPUNRWFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.24303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9133959
• LogD (pH = 7.4): 3.0889957
• Log P: 3.1787925
• 摩尔折射率: 112.1811 cm^3
• 极化性: 40.655094 Å^3
• 极化表面积: 73.72 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: 2.11
• LOG S: -3.89
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3