1-[3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 430230
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12nc(nc(c1cnn2C)NCCCn1c(=O)cccc1C)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1c(C)cccc1=O)C1CCCC1
• InChI: InChI=1S/C20H26N6O/c1-14-7-5-10-17(27)26(14)12-6-11-21-19-16-13-22-25(2)20(16)24-18(23-19)15-8-3-4-9-15/h5,7,10,13,15H,3-4,6,8-9,11-12H2,1-2H3,(H,21,23,24)
• InChIKey: HVSSNYZVDVJVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-6-methylpyridin-2-one
• 别名: 1-{3-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 19.449848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.578151
• LogD (pH = 7.4): 2.578275
• Log P: 2.5782766
• 摩尔折射率: 121.2964 cm^3
• 极化性: 40.062023 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6