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

• ChemBase编号: 486996
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccnc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-11(2)18-20-9-8-14(21-18)13-10-15(25)22-19-16(13)17(23-24-19)12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3,(H2,22,23,24,25)
• InChIKey: HUFIXUQAAIBTJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.290196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4179983
• LogD (pH = 7.4): 3.4180717
• Log P: 3.4181275
• 摩尔折射率: 97.9363 cm^3
• 极化性: 37.322704 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3