5-chloro-4-hydrazinyl-6-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 84183
• 分子式: C10H10ClN5
• 平均质量: 235.6729
• 单一同位素质量: 235.06247303
• SMILES: n1c(c(c(nc1c1cnccc1)C)Cl)NN
• Canonical SMILES: NNc1nc(nc(c1Cl)C)c1cccnc1
• InChI: InChI=1S/C10H10ClN5/c1-6-8(11)10(16-12)15-9(14-6)7-3-2-4-13-5-7/h2-5H,12H2,1H3,(H,14,15,16)
• InChIKey: BKTHMRNUWMHYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-hydrazinyl-6-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-chloro-4-hydrazinyl-6-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-chloro-4-hydrazino-6-methyl-2-(3-pyridyl)pyrimidine

登记号

• MDL号: MFCD00831514
• PubChem SID: 162071299
• PubChem CID: 2781599

理论计算性质

• Acid pKa: 17.444193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8246262
• LogD (pH = 7.4): 1.8930959
• Log P: 1.8943062
• 摩尔折射率: 75.393 cm^3
• 极化性: 24.15074 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