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

• ChemBase编号: 623057
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(NC(=O)CC1c1cnc(c3c(OC)cccc3)nc1)n[nH]c2
• Canonical SMILES: COc1ccccc1c1ncc(cn1)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C17H15N5O2/c1-24-14-5-3-2-4-11(14)16-18-7-10(8-19-16)12-6-15(23)21-17-13(12)9-20-22-17/h2-5,7-9,12H,6H2,1H3,(H2,20,21,22,23)
• InChIKey: RMEMQZLEOSUSIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1887653
• LogD (pH = 7.4): 2.1887546
• Log P: 2.1887875
• 摩尔折射率: 101.369 cm^3
• 极化性: 33.732857 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 0.86
• LOG S: -2.28
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3