6-tert-butyl-N-[(2-methoxyphenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 458464
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(nc(c1cnn2C)NCc1c(OC)cccc1)C(C)(C)C
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)17-21-15(13-11-20-23(4)16(13)22-17)19-10-12-8-6-7-9-14(12)24-5/h6-9,11H,10H2,1-5H3,(H,19,21,22)
• InChIKey: FXHJYYMTUTUOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[(2-methoxyphenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-[(2-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-(2-methoxybenzyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.549524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8348434
• LogD (pH = 7.4): 3.8349364
• Log P: 3.8349376
• 摩尔折射率: 107.8159 cm^3
• 极化性: 36.32715 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.12
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5