2-chloro-N,6-dimethyl-5-nitro-N-phenylpyrimidin-4-amine

• ChemBase编号: 82110
• 分子式: C12H11ClN4O2
• 平均质量: 278.69434
• 单一同位素质量: 278.05705329
• SMILES: n1c(nc(c(c1N(c1ccccc1)C)[N+](=O)[O-])C)Cl
• Canonical SMILES: Clc1nc(N(c2ccccc2)C)c(c(n1)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H11ClN4O2/c1-8-10(17(18)19)11(15-12(13)14-8)16(2)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: JDGQVAOYUNHCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,6-dimethyl-5-nitro-N-phenylpyrimidin-4-amine
• IUPAC传统名: 2-chloro-N,6-dimethyl-5-nitro-N-phenylpyrimidin-4-amine
• 别名: N4,6-dimethyl-N4-phenyl-2-chloro-5-nitropyrimidin-4-amine

登记号

• MDL号: MFCD00194003
• PubChem SID: 162069229
• PubChem CID: 245966

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2876992
• LogD (pH = 7.4): 3.2876995
• Log P: 3.2876995
• 摩尔折射率: 73.8335 cm^3
• 极化性: 26.813166 Å^3
• 极化表面积: 74.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true