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

• ChemBase编号: 501798
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(NC(=O)CC1c1cnc(nc1)c1ncccc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H16N6O/c1-2-23-17-13(10-21-23)12(7-15(24)22-17)11-8-19-16(20-9-11)14-5-3-4-6-18-14/h3-6,8-10,12H,2,7H2,1H3,(H,22,24)
• InChIKey: JECMJBNVMCFHQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.272089
• LogD (pH = 7.4): 1.2721877
• Log P: 1.2721895
• 摩尔折射率: 111.2813 cm^3
• 极化性: 33.924282 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.97
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3