N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 174092
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: c1ccncc1c1nc(ncc1)Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(cc1Nc1nccc(n1)c1cccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N5O2/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
• InChIKey: OJITWRFPRCHSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: (2-Methyl-5-nitrophenyl)[4-(pyridin-3-yl)pyrimidin-2-yl]amine; 2-Methyl-5-nitro-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzenamine; N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine; N-(2-Methyl-5-nitrophenyl)-4-(3-pyridyl)-2-pyrimidine-amine; N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine

登记号

• CAS号: 152460-09-8
• MDL号: MFCD02179269
• PubChem SID: 164230002
• PubChem CID: 10686149

理论计算性质

• Acid pKa: 11.972327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4151337
• LogD (pH = 7.4): 3.4369576
• Log P: 3.437256
• 摩尔折射率: 85.1235 cm^3
• 极化性: 32.941093 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Solid
• 熔点: 188-193°C

产品相关信息

• 纯度: 95+%