4-hydrazinyl-5,6-dimethyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 276836
• 分子式: C11H13N5
• 平均质量: 215.25442
• 单一同位素质量: 215.11709544
• SMILES: n1c(nc(c(c1NN)C)C)c1cnccc1
• Canonical SMILES: NNc1nc(nc(c1C)C)c1cccnc1
• InChI: InChI=1S/C11H13N5/c1-7-8(2)14-11(15-10(7)16-12)9-4-3-5-13-6-9/h3-6H,12H2,1-2H3,(H,14,15,16)
• InChIKey: RPTLMRBCRJEOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-5,6-dimethyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-hydrazinyl-5,6-dimethyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-hydrazino-5,6-dimethyl-2-pyridin-3-ylpyrimidine

登记号

• MDL号: MFCD16727076
• PubChem SID: 164332746
• PubChem CID: 54594369

理论计算性质

• Acid pKa: 19.986279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6385952
• LogD (pH = 7.4): 1.8269233
• Log P: 1.829925
• 摩尔折射率: 75.6294 cm^3
• 极化性: 24.006512 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 194 - 196°C
• 疏水性(logP): 1.381

产品相关信息

• 纯度: 95%