2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzen-1-olate

• ChemBase编号: 2035
• 分子式: C15H13BrN4O
• 平均质量: 345.19392
• 单一同位素质量: 344.02727306
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cc(C)cc(c1[O-])Br)C(=[NH2+])N
• Canonical SMILES: Cc1cc(Br)c(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-]
• InChI: InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
• InChIKey: XKCHOMIJYLHXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzenolate
• 别名: CRA_9334

登记号

• PubChem SID: 160965490; 46504724
• PubChem CID: 10904076

理论计算性质

JChem

• Acid pKa: 7.677684
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0432363
• LogD (pH = 7.4): 2.4677837
• Log P: 2.8940766
• 摩尔折射率: 117.7378 cm^3
• 极化性: 33.661644 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -4.54
• 溶解度: 1.16e-02 g/l

详细说明

DrugBank - DB02288

Drug information: experimental