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

• ChemBase编号: 733115
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1nc(ncc1)C(C)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c1-11(2)17-20-9-8-14(21-17)13-10-15(25)22-18-16(13)19(26)23-24(18)12-6-4-3-5-7-12/h8-9,11-13H,3-7,10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: OXDWYYFRPOVEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-hydroxy-4-[2-(propan-2-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-3-hydroxy-4-(2-isopropylpyrimidin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclohexyl-3-hydroxy-4-(2-isopropylpyrimidin-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 7.608126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.309776
• LogD (pH = 7.4): 3.1125462
• Log P: 3.3131597
• 摩尔折射率: 110.387 cm^3
• 极化性: 37.24713 Å^3
• 极化表面积: 92.93 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: 1.81
• LOG S: -3.34
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3