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

• ChemBase编号: 399487
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1c(=O)n(ncc1N1CCN(c2ncncc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C13H16N6O/c1-17-13(20)8-11(9-16-17)18-4-6-19(7-5-18)12-2-3-14-10-15-12/h2-3,8-10H,4-7H2,1H3
• InChIKey: SKVQJBSIXRCJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17361332
• LogD (pH = 7.4): 0.008563819
• Log P: 0.011513371
• 摩尔折射率: 78.0782 cm^3
• 极化性: 27.657894 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2