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

• ChemBase编号: 641755
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c12c(C(c3cnc(nc3)c3occc3)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2cnc(nc2)c2ccco2)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C20H16N6O2/c27-18-7-15(14-9-22-19(23-10-14)17-4-2-6-28-17)16-11-24-26(20(16)25-18)12-13-3-1-5-21-8-13/h1-6,8-11,15H,7,12H2,(H,25,27)
• InChIKey: ZMMNZCCHDJEXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(furan-2-yl)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-(furan-2-yl)pyrimidin-5-yl]-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2-(2-furyl)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): 1.1761527
• LogD (pH = 7.4): 1.3145564
• Log P: 1.3167293
• 摩尔折射率: 123.9082 cm^3
• 极化性: 38.55544 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.19
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4