N'-(5-bromopyrimidin-2-yl)(tert-butoxy)carbohydrazide

• ChemBase编号: 310191
• 分子式: C9H13BrN4O2
• 平均质量: 289.12912
• 单一同位素质量: 288.02218768
• SMILES: c1(ncc(cn1)Br)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NNc1ncc(cn1)Br
• InChI: InChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)14-13-7-11-4-6(10)5-12-7/h4-5H,1-3H3,(H,14,15)(H,11,12,13)
• InChIKey: QWJRMGBFMCHITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-bromopyrimidin-2-yl)(tert-butoxy)carbohydrazide
• IUPAC传统名: N'-(5-bromopyrimidin-2-yl)tert-butoxycarbohydrazide
• 别名: tert-butyl 2-(5-bromo-2-pyrimidinyl)hydrazinecarboxylate

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2691798
• LogD (pH = 7.4): 2.269126
• Log P: 2.269194
• 摩尔折射率: 63.8088 cm^3
• 极化性: 23.813715 Å^3
• 极化表面积: 76.14 Å^2