4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 421026
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c1(c2c3c([nH]nc3)ncc2)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: c1ccc(cn1)CNc1nc2[nH]ccc2c(c1)c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C19H15N7/c1-2-12(9-20-5-1)10-23-17-8-15(14-4-7-21-18(14)25-17)13-3-6-22-19-16(13)11-24-26-19/h1-9,11H,10H2,(H2,21,23,25)(H,22,24,26)
• InChIKey: OOXJCPXTWOANTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.527353
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.444178
• LogD (pH = 7.4): 1.9038119
• Log P: 1.9159106
• 摩尔折射率: 100.8502 cm^3
• 极化性: 39.39229 Å^3
• 极化表面积: 95.17 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4