3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

• ChemBase编号: 4831
• 分子式: C19H16BrN5O
• 平均质量: 410.26724
• 单一同位素质量: 409.05382216
• SMILES: c1(c2n(nc1)c(cc(n2)c1c(cccc1)C)NCc1c[n+](ccc1)[O-])Br
• Canonical SMILES: [O-][n+]1cccc(c1)CNc1cc(nc2n1ncc2Br)c1ccccc1C
• InChI: InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
• InChIKey: DXUJQXZHHGJMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate
• 别名: 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

登记号

• PubChem SID: 160968263; 99443650
• PubChem CID: 11304412

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7768264
• LogD (pH = 7.4): 2.776934
• Log P: 2.7769353
• 摩尔折射率: 116.7941 cm^3
• 极化性: 39.94649 Å^3
• 极化表面积: 67.68 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: 3.07
• LOG S: -5.11
• 溶解度: 3.18e-03 g/l

详细说明

DrugBank - DB07179

Drug information: experimental