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

• ChemBase编号: 601311
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c12c(C(c3cnc(nc3)SCCC)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C19H20N6OS/c1-2-6-27-19-21-9-14(10-22-19)15-7-17(26)24-18-16(15)11-23-25(18)12-13-4-3-5-20-8-13/h3-5,8-11,15H,2,6-7,12H2,1H3,(H,24,26)
• InChIKey: CAIFPKCNCMDBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9809964
• LogD (pH = 7.4): 2.118281
• Log P: 2.1204388
• 摩尔折射率: 118.1329 cm^3
• 极化性: 39.996895 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.92
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6