4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 842420
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1c(nn2C)c1ccccn1)C
• InChI: InChI=1S/C18H20N6O/c1-4-13-20-10(2)16(21-13)11-9-14(25)22-18-15(11)17(23-24(18)3)12-7-5-6-8-19-12/h5-8,11H,4,9H2,1-3H3,(H,20,21)(H,22,25)
• InChIKey: IUYGEGNLQBUWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11834135
• LogD (pH = 7.4): 1.2023283
• Log P: 1.3343947
• 摩尔折射率: 105.7899 cm^3
• 极化性: 36.725143 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.5
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3