6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione

• ChemBase编号: 6054
• 分子式: C13H14BrN5O2S
• 平均质量: 384.25156
• 单一同位素质量: 383.00515771
• SMILES: Brc1cnc2nc1NCCCNS(=O)(=O)c1cc(ccc1)N2
• Canonical SMILES: Brc1cnc2nc1NCCCNS(=O)(=O)c1cc(N2)ccc1
• InChI: InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
• InChIKey: AWSQADBSXFTFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione
• IUPAC传统名: 6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione
• 别名: 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE

登记号

• PubChem SID: 160969479; 99444912
• PubChem CID: 9952008

理论计算性质

JChem

• Acid pKa: 10.18325
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5862255
• LogD (pH = 7.4): 1.7199057
• Log P: 1.7225772
• 摩尔折射率: 89.2356 cm^3
• 极化性: 33.432198 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -3.7
• 溶解度: 7.73e-02 g/l

详细说明

DrugBank - DB08441

Drug information: experimental