tetrachloropyrimido[5,4-d][1,3]diazine

• ChemBase编号: 178260
• 分子式: C6Cl4N4
• 平均质量: 269.903
• 单一同位素质量: 267.88770674
• SMILES: n1c(nc2c(c1Cl)nc(nc2Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)c(Cl)nc(n2)Cl
• InChI: InChI=1S/C6Cl4N4/c7-3-1-2(12-6(10)13-3)4(8)14-5(9)11-1
• InChIKey: QNKFHUMDHRWWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetrachloropyrimido[5,4-d][1,3]diazine
• IUPAC传统名: tetrachloropyrimido[5,4-d][1,3]diazine
• 别名: Tetrachloropyrimido[5,4-d]pyrimidine; NSC 96654; 2,4,6,8-Tetrachloropyrimido[5,4-d]pyrimidine

登记号

• CAS号: 32980-71-5
• PubChem SID: 164234170
• PubChem CID: 97007

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.352947
• LogD (pH = 7.4): 3.352947
• Log P: 3.352947
• 摩尔折射率: 57.8222 cm^3
• 极化性: 22.437235 Å^3
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T291365

Potential tyrosine kinase signal transduction inhibitor.A pyrimido[5,4-d]pyrimidine derivative used as an intermediate in the preparation of nucleoside transporter 1 inhibitors and potential modulators of the activity of antimetabolite antitumor agents.

参考文献

• Barlow, H., et al.: Bioorg. Med. Chem. Lett.,10, 585 (2000)
• Curtin, N., et al.: J. Med. Chem., 47, 4905 (2000)
• Saravanan, K. et al.: J. Med. Chem., 54, 1847 (2000)