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

• ChemBase编号: 346580
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(NC(=O)CC1c1cnc(nc1)NCc1ccccc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-2-25-18-16(12-23-25)15(8-17(26)24-18)14-10-21-19(22-11-14)20-9-13-6-4-3-5-7-13/h3-7,10-12,15H,2,8-9H2,1H3,(H,24,26)(H,20,21,22)
• InChIKey: JLYMCXHDFUNZNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.245283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7622653
• LogD (pH = 7.4): 1.7639062
• Log P: 1.7639278
• 摩尔折射率: 113.1515 cm^3
• 极化性: 37.110283 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5