methyl 4-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzoate

• ChemBase编号: 787486
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(C(=O)OC)cc1)c1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H18N6O2/c1-26-19-16(12-23-26)18(24-17(25-19)15-4-3-9-21-11-15)22-10-13-5-7-14(8-6-13)20(27)28-2/h3-9,11-12H,10H2,1-2H3,(H,22,24,25)
• InChIKey: XYBSONMQUAPQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzoate
• 别名: methyl 4-({[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 17.49315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.912316
• LogD (pH = 7.4): 2.9204135
• Log P: 2.920518
• 摩尔折射率: 128.3054 cm^3
• 极化性: 40.320965 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6