4-(4-methylpiperazin-1-yl)-6-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinazoline

• ChemBase编号: 732733
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(ncc2c1nccc2)c1cc2c(N3CCN(CC3)C)ncnc2cc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)n1ncc2c1nccc2
• InChI: InChI=1S/C19H19N7/c1-24-7-9-25(10-8-24)19-16-11-15(4-5-17(16)21-13-22-19)26-18-14(12-23-26)3-2-6-20-18/h2-6,11-13H,7-10H2,1H3
• InChIKey: IEHVHUIOZNJKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinazoline
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-{pyrazolo[3,4-b]pyridin-1-yl}quinazoline
• 别名: 4-(4-methylpiperazin-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-1-yl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09526062
• LogD (pH = 7.4): 1.8253474
• Log P: 2.2291696
• 摩尔折射率: 102.0778 cm^3
• 极化性: 40.2519 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2