4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 556836
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(C(c3cnc(nc3)NCC)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: CCNc1ncc(cn1)C1CC(=O)Nc2c1cnn2Cc1ccncc1
• InChI: InChI=1S/C18H19N7O/c1-2-20-18-21-8-13(9-22-18)14-7-16(26)24-17-15(14)10-23-25(17)11-12-3-5-19-6-4-12/h3-6,8-10,14H,2,7,11H2,1H3,(H,24,26)(H,20,21,22)
• InChIKey: YQGCPLCGCAPJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.227396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37998414
• LogD (pH = 7.4): 0.5435839
• Log P: 0.5462554
• 摩尔折射率: 110.9946 cm^3
• 极化性: 36.227505 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -0.9
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5