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

• ChemBase编号: 532432
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(C(c3cnc(nc3)C3CCCCC3)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(c2cnc(nc2)C2CCCCC2)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C21H23N5O2/c27-19-9-17(15-10-22-20(23-11-15)14-5-2-1-3-6-14)18-12-24-26(21(18)25-19)13-16-7-4-8-28-16/h4,7-8,10-12,14,17H,1-3,5-6,9,13H2,(H,25,27)
• InChIKey: VRUJMAJVNNNXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.682915
• LogD (pH = 7.4): 2.683069
• Log P: 2.6830716
• 摩尔折射率: 116.4806 cm^3
• 极化性: 39.41468 Å^3
• 极化表面积: 85.84 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: 2.49
• LOG S: -4.08
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4