4-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 463288
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: c1c(=O)n(ncc1N1CCN(c2c(C(=O)O)cncn2)CC1)C
• Canonical SMILES: OC(=O)c1cncnc1N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H16N6O3/c1-18-12(21)6-10(7-17-18)19-2-4-20(5-3-19)13-11(14(22)23)8-15-9-16-13/h6-9H,2-5H2,1H3,(H,22,23)
• InChIKey: MDVQGVLBCUMKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4573927
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7405859
• LogD (pH = 7.4): -3.2625499
• Log P: -1.4187819
• 摩尔折射率: 85.3344 cm^3
• 极化性: 30.08812 Å^3
• 极化表面积: 102.23 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: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.28
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3