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

• ChemBase编号: 6146
• 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(c2)c1ccccc1)NCc1cncnc1)Br
• Canonical SMILES: Brc1cnn2c1cc(cc2NCc1cncnc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
• InChIKey: IBUPHWYGVDAASU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99445007; 160969571
• PubChem CID: 10317619

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2821488
• LogD (pH = 7.4): 3.2821922
• Log P: 3.282193
• 摩尔折射率: 109.4609 cm^3
• 极化性: 38.34604 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: 3.09
• LOG S: -4.82
• 溶解度: 5.77e-03 g/l

详细说明

DrugBank - DB08536

Drug information: experimental