N-(furan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 441649
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1occc1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCc1ccco1
• InChI: InChI=1S/C19H19N5O/c1-24-19-16(13-21-24)18(20-12-15-8-5-11-25-15)22-17(23-19)10-9-14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,22,23)
• InChIKey: BUBXMAJQGOBMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2-furylmethyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.434061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.398879
• LogD (pH = 7.4): 3.535376
• Log P: 3.5374286
• 摩尔折射率: 109.3641 cm^3
• 极化性: 36.508026 Å^3
• 极化表面积: 68.77 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: 3.19
• LOG S: -4.36
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6