N'-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]pyridine-4-carbohydrazide

• ChemBase编号: 76832
• 分子式: C11H11N5O5S
• 平均质量: 325.30054
• 单一同位素质量: 325.04808948
• SMILES: S(=O)(=O)(c1c([nH]c(=O)[nH]c1=O)C)NNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H11N5O5S/c1-6-8(10(18)14-11(19)13-6)22(20,21)16-15-9(17)7-2-4-12-5-3-7/h2-5,16H,1H3,(H,15,17)(H2,13,14,18,19)
• InChIKey: WMPAXWJRRGZHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]pyridine-4-carbohydrazide
• IUPAC传统名: N'-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)pyridine-4-carbohydrazide
• 别名: 2,4-Dioxo-6-methyl-N'-5'-(pyridin-4-ylcarbonyl)-1,2,3,4-tetrahydropyrimidine-5-sulphonohydrazide; N'-[(2,4-Dioxo-6-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)sulphonyl]isonicotinohydrazide

登记号

• MDL号: MFCD02339902
• PubChem SID: 162041734
• PubChem CID: 2061016

理论计算性质

• Acid pKa: 9.41075
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.9451232
• LogD (pH = 7.4): -1.939896
• Log P: -1.943394
• 摩尔折射率: 75.3123 cm^3
• 极化性: 28.528015 Å^3
• 极化表面积: 146.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant