1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 650267
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12nc(nc(c1cnn2C)NCc1c(c2c(o1)cccc2)C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1oc2c(c1C)cccc2)c1ccncc1
• InChI: InChI=1S/C21H18N6O/c1-13-15-5-3-4-6-17(15)28-18(13)12-23-20-16-11-24-27(2)21(16)26-19(25-20)14-7-9-22-10-8-14/h3-11H,12H2,1-2H3,(H,23,25,26)
• InChIKey: OXBGSKCMLJMXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.2272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.513651
• LogD (pH = 7.4): 3.5157225
• Log P: 3.515749
• 摩尔折射率: 130.0399 cm^3
• 极化性: 42.063457 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.95
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4