{5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol

• ChemBase编号: 4636
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1cnccc1)CO
• Canonical SMILES: OCc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
• InChIKey: RBLKWWBHDUBPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol
• IUPAC传统名: {5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol
• 别名: (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol

登记号

• PubChem SID: 160968068; 99443454
• PubChem CID: 21066379

理论计算性质

JChem

• Acid pKa: 14.543741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9137975
• LogD (pH = 7.4): 1.9865389
• Log P: 1.9875684
• 摩尔折射率: 107.2565 cm^3
• 极化性: 37.475586 Å^3
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.47
• LOG S: -4.03
• 溶解度: 3.08e-02 g/l

详细说明

DrugBank - DB06983

Drug information: experimental