3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 6145
• 分子式: C18H14BrN5
• 平均质量: 380.24126
• 单一同位素质量: 379.04325747
• SMILES: c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1cnccc1)Br
• Canonical SMILES: Brc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
• InChIKey: SMIZFGZXFDGISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

登记号

• PubChem SID: 160969570; 99445006
• PubChem CID: 10249180

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4509187
• LogD (pH = 7.4): 3.5226543
• Log P: 3.5236707
• 摩尔折射率: 108.0634 cm^3
• 极化性: 37.693024 Å^3
• 极化表面积: 55.11 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: 3.77
• LOG S: -4.68
• 溶解度: 7.87e-03 g/l

详细说明

DrugBank - DB08535

Drug information: experimental