6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-2-N,4-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 1238
• 分子式: C26H29F2N7
• 平均质量: 477.5521664
• 单一同位素质量: 477.2452504
• SMILES: Fc1ccc(C(N2CCN(CC2)c2nc(nc(n2)NCC=C)NCC=C)c2ccc(F)cc2)cc1
• Canonical SMILES: C=CCNc1nc(nc(n1)NCC=C)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)
• InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-2-N,4-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: almitrine
• 商标名: Vectarion; Duxil; Doxil
• 别名: Almitrine mesylate; Almitrine dimesylate; Almitrine bismesylate; Almitrine

登记号

• CAS号: 27469-53-0
• PubChem SID: 46505517; 160964698
• PubChem CID: 33887

理论计算性质

JChem

• Acid pKa: 14.271289
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.8133168
• LogD (pH = 7.4): 5.6966276
• Log P: 6.0494266
• 摩尔折射率: 140.8795 cm^3
• 极化性: 50.13021 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.9
• LOG S: -4.52
• 溶解度: 1.44e-02 g/l

详细说明

DrugBank - DB01430

• Drug Groups: approved
• Description: A respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. The drug increases arterial oxygen tension while decreasing arterial carbon dioxide tension in patients with chronic obstructive pulmonary disease. It may also prove useful in the treatment of nocturnal oxygen desaturation without impairing the quality of sleep. [PubChem]
• Indication: For the treatment of chronic obstructive pulmonary disease.
• Pharmacology: Almitrine is a respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. The drug increases arterial oxygen tension while decreasing arterial carbon dioxide tension in patients with chronic obstructive pulmonary disease. It may also prove useful in the treatment of nocturnal oxygen desaturation without impairing the quality of sleep.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia