6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 4970
• 分子式: C13H10BrN5
• 平均质量: 316.156
• 单一同位素质量: 315.01195735
• SMILES: c1cc2c(cc1)cc(c(c2)Br)c1nc(nc(n1)N)N
• Canonical SMILES: Nc1nc(N)nc(n1)c1cc2ccccc2cc1Br
• InChI: InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
• InChIKey: RXSSKAZHCZWJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
• 别名: 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE

登记号

• PubChem SID: 99443790; 160968402
• PubChem CID: 13373715

理论计算性质

JChem

• Acid pKa: 15.5862875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3500752
• LogD (pH = 7.4): 3.6127648
• Log P: 3.6174161
• 摩尔折射率: 91.2985 cm^3
• 极化性: 30.392017 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.63
• LOG S: -3.75
• 溶解度: 5.64e-02 g/l

详细说明

DrugBank - DB07319

Drug information: experimental