1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 5681
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C1CCC1n1nc(c2c1ncnc2N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1
• InChI: InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
• InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

登记号

• PubChem SID: 160969108; 99444524
• PubChem CID: 24905153

理论计算性质

JChem

• Acid pKa: 19.697542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1920867
• LogD (pH = 7.4): 2.1965292
• Log P: 2.2573333
• 摩尔折射率: 102.4227 cm^3
• 极化性: 35.86952 Å^3
• 极化表面积: 88.08 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: 2.73
• LOG S: -3.31
• 溶解度: 1.61e-01 g/l

详细说明

DrugBank - DB08053

Drug information: experimental