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

• ChemBase编号: 728796
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12c(NC(=O)CC1c1cnc(nc1)COC)n(nc2)CC
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)Nc2c1cnn2CC
• InChI: InChI=1S/C14H17N5O2/c1-3-19-14-11(7-17-19)10(4-13(20)18-14)9-5-15-12(8-21-2)16-6-9/h5-7,10H,3-4,8H2,1-2H3,(H,18,20)
• InChIKey: KRVXNRPHODPLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(methoxymethyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-ethyl-4-[2-(methoxymethyl)pyrimidin-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-ethyl-4-[2-(methoxymethyl)pyrimidin-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): 0.045881007
• LogD (pH = 7.4): 0.045932878
• Log P: 0.045934122
• 摩尔折射率: 89.4769 cm^3
• 极化性: 28.953316 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.75
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4