1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 5682
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: CC(C)n1nc(c2c1ncnc2N)c1cc2cccnc2cc1
• Canonical SMILES: CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
• InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-isopropyl-3-(quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

登记号

• PubChem SID: 99444525; 160969109
• PubChem CID: 24905152

理论计算性质

JChem

• Acid pKa: 19.699364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5028168
• LogD (pH = 7.4): 2.5320837
• Log P: 2.5935802
• 摩尔折射率: 100.7728 cm^3
• 极化性: 36.414356 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.58
• LOG S: -3.69
• 溶解度: 6.16e-02 g/l

详细说明

DrugBank - DB08054

Drug information: experimental