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

• ChemBase编号: 341520
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c12c(C(c3c(N4CCOCC4)nccc3)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: O=C1CC(c2cccnc2N2CCOCC2)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C21H22N6O2/c28-19-12-17(16-2-1-5-23-20(16)26-8-10-29-11-9-26)18-13-24-27(21(18)25-19)14-15-3-6-22-7-4-15/h1-7,13,17H,8-12,14H2,(H,25,28)
• InChIKey: XLQCRCFBAIKVON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36337578
• LogD (pH = 7.4): 1.2005111
• Log P: 1.2277222
• 摩尔折射率: 121.1016 cm^3
• 极化性: 40.76264 Å^3
• 极化表面积: 85.17 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: 0.52
• LOG S: -1.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4