7-(3-bromophenyl)-5-[(pyridin-4-ylmethyl)amino]-3H-1,3,4$l^{5},8-[1$l^{5},2,4]triazolo[1,5-a]pyrimidin-4-ylium

• ChemBase编号: 4226
• 分子式: C17H14BrN6+
• 平均质量: 382.23726
• 单一同位素质量: 381.04633148
• SMILES: Brc1cc(ccc1)c1cc([n+]2[nH]cnc2n1)NCc1ccncc1
• Canonical SMILES: Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)nc[nH]2
• InChI: InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
• InChIKey: YWBFPKPWMSWWEA-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 7-(3-bromophenyl)-5-[(pyridin-4-ylmethyl)amino]-3H-1,3,4$l^{5},8-[1$l^{5},2,4]triazolo[1,5-a]pyrimidin-4-ylium
• IUPAC传统名: @triazolopyrimidine
• 别名: TRIAZOLOPYRIMIDINE

登记号

• PubChem SID: 160967658; 46505862
• PubChem CID: 5327131

理论计算性质

JChem

• Acid pKa: 6.2965565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26478732
• LogD (pH = 7.4): 1.0929561
• Log P: 0.6580903
• 摩尔折射率: 117.9128 cm^3
• 极化性: 37.097908 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.7
• LOG S: -4.9
• 溶解度: 5.29e-03 g/l

详细说明

DrugBank - DB04669

Drug information: experimental