N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride

• ChemBase编号: 312902
• 分子式: C24H38Cl3N7
• 平均质量: 530.96442
• 单一同位素质量: 529.22542729
• SMILES: n1c(cc(c2cc(ccc12)Nc1nc(nc(c1)C)NC(CCCN(CC)CC)C)N)C.Cl.Cl.Cl
• Canonical SMILES: CCN(CCCC(Nc1nc(Nc2ccc3c(c2)c(N)cc(n3)C)cc(n1)C)C)CC.Cl.Cl.Cl
• InChI: InChI=1S/C24H35N7.3ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;;;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);3*1H
• InChIKey: CPUHORIUXPQCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride
• IUPAC传统名: N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride
• 别名: NSC 23766

登记号

• CAS号: 1177865-17-6

理论计算性质

• Acid pKa: 15.571838
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1572776
• LogD (pH = 7.4): -0.8148134
• Log P: 3.55331
• 摩尔折射率: 130.9116 cm^3
• 极化性: 49.81117 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Rac

产品相关信息

• 成盐信息: HCl