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

• ChemBase编号: 750844
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(NC(=O)CC2c2c(N3CCOCC3)nccc2)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2cccnc2N2CCOCC2)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C19H19N5O3/c25-15-11-13(12-3-1-5-20-19(12)24-6-9-26-10-7-24)16-17(14-4-2-8-27-14)22-23-18(16)21-15/h1-5,8,13H,6-7,9-11H2,(H2,21,22,23,25)
• InChIKey: LDGPLKSYSVQESS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.491522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99073434
• LogD (pH = 7.4): 1.6625941
• Log P: 1.6905677
• 摩尔折射率: 100.585 cm^3
• 极化性: 38.132633 Å^3
• 极化表面积: 96.28 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: 2.09
• LOG S: -3.65
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3