ethyl 2-({5-[3-(furan-2-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate

• ChemBase编号: 776774
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: c12c(NC(=O)CC2c2cnc(nc2)NCC(=O)OCC)[nH]nc1c1occc1
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)C1CC(=O)Nc2c1c(n[nH]2)c1ccco1
• InChI: InChI=1S/C18H18N6O4/c1-2-27-14(26)9-21-18-19-7-10(8-20-18)11-6-13(25)22-17-15(11)16(23-24-17)12-4-3-5-28-12/h3-5,7-8,11H,2,6,9H2,1H3,(H,19,20,21)(H2,22,23,24,25)
• InChIKey: GYXSSRMKFMRIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({5-[3-(furan-2-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• IUPAC传统名: ethyl 2-({5-[3-(furan-2-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• 别名: ethyl ({5-[3-(2-furyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]pyrimidin-2-yl}amino)acetate

理论计算性质

JChem

• Acid pKa: 9.491351
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6329286
• LogD (pH = 7.4): 0.6295594
• Log P: 0.6329784
• 摩尔折射率: 101.3317 cm^3
• 极化性: 38.0878 Å^3
• 极化表面积: 135.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.57
• 极化表面积: 135.03 Å^2
• 可自由旋转的化学键: 7