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

• ChemBase编号: 829922
• 分子式: C19H16N8
• 平均质量: 356.38394
• 单一同位素质量: 356.14979255
• SMILES: c12nc(nc(c1cnn2C)NCc1n2c(nc1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cnc2n1cccc2)c1ccncc1
• InChI: InChI=1S/C19H16N8/c1-26-19-15(12-23-26)18(24-17(25-19)13-5-7-20-8-6-13)22-11-14-10-21-16-4-2-3-9-27(14)16/h2-10,12H,11H2,1H3,(H,22,24,25)
• InChIKey: SUWZAJVSSGGGOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.62565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0362936
• LogD (pH = 7.4): 1.6826385
• Log P: 1.7089652
• 摩尔折射率: 126.036 cm^3
• 极化性: 38.859253 Å^3
• 极化表面积: 85.82 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: 1
• Log P: 0.59
• LOG S: -3.41
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4