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

• ChemBase编号: 657689
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1Nc2nn(c(c2C(C1)c1ccnc(n1)C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-13(2)20-22-10-9-17(23-20)16-11-18(27)24-21-19(16)14(3)26(25-21)12-15-7-5-4-6-8-15/h4-10,13,16H,11-12H2,1-3H3,(H,24,25,27)
• InChIKey: DWDPKDGAEKLGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.498209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8033576
• LogD (pH = 7.4): 3.8034632
• Log P: 3.8034985
• 摩尔折射率: 117.9009 cm^3
• 极化性: 39.493538 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4