2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}amino)ethan-1-ol

• ChemBase编号: 166195
• 分子式: C22H36N8O3
• 平均质量: 460.57304
• 单一同位素质量: 460.29103705
• SMILES: n1c(nc2c(c1N1CCCCC1)nc(nc2N1CCCCC1)N(CCO)CCO)NCCO
• Canonical SMILES: OCCNc1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1
• InChI: InChI=1S/C22H36N8O3/c31-14-7-23-21-24-17-18(19(26-21)28-8-3-1-4-9-28)25-22(30(12-15-32)13-16-33)27-20(17)29-10-5-2-6-11-29/h31-33H,1-16H2,(H,23,24,26)
• InChIKey: LGCKSSCCUCOTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}amino)ethanol
• 别名: Desethanol Dipyridamole

登记号

• PubChem SID: 162260328
• PubChem CID: 71315611

理论计算性质

• Acid pKa: 14.408588
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 1.854968
• LogD (pH = 7.4): 1.8611461
• Log P: 1.8612255
• 摩尔折射率: 132.2523 cm^3
• 极化性: 48.71191 Å^3
• 极化表面积: 134.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D289000

Dipyridamole (D492625) impurity. An antitumor nucleoside pyrimido pyrimidine.

参考文献

• Fontani, F., et al.: J. Chromatogr., 280, 181 (1983)