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

• ChemBase编号: 174093
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: c1(ccc(c(c1)C)Nc1nc(ccn1)c1cccnc1)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(ccc1Nc1nccc(n1)c1cccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N5O2/c1-11-9-13(21(22)23)4-5-14(11)19-16-18-8-6-15(20-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
• InChIKey: BOYUMEWFHBQARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2-methyl-4-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(2-Methyl-4-nitrophenyl)-4-(3-pyridyl)-2-pyrimidineamine; N-(2-Methyl-4-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine

登记号

• CAS号: 796738-71-1
• PubChem SID: 164230003
• PubChem CID: 45790180

理论计算性质

• Acid pKa: 12.0479555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.415129
• LogD (pH = 7.4): 3.4369593
• Log P: 3.437256
• 摩尔折射率: 86.1277 cm^3
• 极化性: 32.94048 Å^3
• 极化表面积: 96.52 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

• 外观: Pale Solid

详细说明

Toronto Research Chemicals - M325590

Intermediate in the preparation of Imatinib impurities.

参考文献

• Zimmermann., A., et al.: Bioorg. Med. Chem. Lett., 7, 187 (1997)