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

• ChemBase编号: 866215
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c12c(nc(nc1N(Cc1n3c(nc1)cccc3)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H18N8/c1-26(13-15-11-22-17-7-3-4-9-28(15)17)19-16-12-23-27(2)20(16)25-18(24-19)14-6-5-8-21-10-14/h3-12H,13H2,1-2H3
• InChIKey: LXOYBQWWAIBQLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6668934
• LogD (pH = 7.4): 2.3283634
• Log P: 2.3547566
• 摩尔折射率: 130.2708 cm^3
• 极化性: 40.70391 Å^3
• 极化表面积: 77.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -5.29
• 极化表面积: 77.03 Å^2
• 可自由旋转的化学键: 4