4-{4-[(dimethylamino)methyl]thiophen-2-yl}-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 344563
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(c(nn1C(C)C)C)C(c1scc(c1)CN(C)C)CC(=O)N2
• Canonical SMILES: CN(Cc1csc(c1)C1CC(=O)Nc2c1c(C)nn2C(C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-10(2)21-17-16(11(3)19-21)13(7-15(22)18-17)14-6-12(9-23-14)8-20(4)5/h6,9-10,13H,7-8H2,1-5H3,(H,18,22)
• InChIKey: UITIKVNUJYVETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylamino)methyl]thiophen-2-yl}-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-isopropyl-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-{4-[(dimethylamino)methyl]-2-thienyl}-1-isopropyl-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.224617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5323511
• LogD (pH = 7.4): 1.2378228
• Log P: 2.2136242
• 摩尔折射率: 106.2547 cm^3
• 极化性: 35.63188 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4