4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-9-thione

• ChemBase编号: 312835
• 分子式: C24H25F3N6S
• 平均质量: 486.5557096
• 单一同位素质量: 486.18135049
• SMILES: c1c(cc2c(c1)c1c(CC(=S)N2)cnc(n1)Nc1c(ncc(c1)CCCN(C)C)C)C(F)(F)F
• Canonical SMILES: CN(CCCc1cnc(c(c1)Nc1ncc2c(n1)c1ccc(cc1NC(=S)C2)C(F)(F)F)C)C
• InChI: InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)
• InChIKey: CODBZFJPKJDNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2(7),3,5,11,13-hexaene-9-thione
• IUPAC传统名: 4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2(7),3,5,11,13-hexaene-9-thione
• 别名: MLN0905

登记号

• CAS号: 1228960-69-7

理论计算性质

• Acid pKa: 8.187125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.580369
• LogD (pH = 7.4): 2.5623043
• Log P: 3.3583305
• 摩尔折射率: 133.7435 cm^3
• 极化性: 50.1675 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: PLK

产品相关信息

• 成盐信息: Free Base