N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 734692
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2n(c1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1nc2n(c1)cccc2)c1ccncc1
• InChI: InChI=1S/C20H18N8/c1-27-20-16(12-23-27)19(25-18(26-20)14-5-8-21-9-6-14)22-10-7-15-13-28-11-3-2-4-17(28)24-15/h2-6,8-9,11-13H,7,10H2,1H3,(H,22,25,26)
• InChIKey: ISYXGCCSEHXAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.926893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3119661
• LogD (pH = 7.4): 2.1446939
• Log P: 2.1832285
• 摩尔折射率: 130.3357 cm^3
• 极化性: 40.62801 Å^3
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.5
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5