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

• ChemBase编号: 5237
• 分子式: C18H15BrN5+
• 平均质量: 381.2492
• 单一同位素质量: 380.05108251
• SMILES: Brc1cc(ccc1)c1cc([n+]2[nH]ccc2n1)NCc1ccncc1
• Canonical SMILES: Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2
• InChI: InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
• InChIKey: WSIQKQLAGWVKSL-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium
• IUPAC传统名: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium
• 别名: (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE

登记号

• PubChem SID: 99444066; 160968666
• PubChem CID: 5327130

理论计算性质

JChem

• Acid pKa: 9.149591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54065526
• LogD (pH = 7.4): 0.70706093
• Log P: 0.64950293
• 摩尔折射率: 118.7067 cm^3
• 极化性: 37.937466 Å^3
• 极化表面积: 57.7 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: 1.06
• LOG S: -5.44
• 溶解度: 1.51e-03 g/l

详细说明

DrugBank - DB07595

Drug information: experimental