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

• ChemBase编号: 572065
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C1CC(c2cnc(nc2)c2ccccn2)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C20H22N6O/c1-20(2,3)17-16-13(9-15(27)24-19(16)26(4)25-17)12-10-22-18(23-11-12)14-7-5-6-8-21-14/h5-8,10-11,13H,9H2,1-4H3,(H,24,27)
• InChIKey: NQJFHLMHITUOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-methyl-4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-1-methyl-4-[2-(pyridin-2-yl)pyrimidin-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-1-methyl-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: 13.260482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8983972
• LogD (pH = 7.4): 2.8986747
• Log P: 2.898679
• 摩尔折射率: 124.8266 cm^3
• 极化性: 39.36415 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: 1.21
• LOG S: -3.73
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3