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

• ChemBase编号: 650732
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(nc(c1cnn2C)NCCOc1ccccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCOc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)17-21-15(14-12-20-23(4)16(14)22-17)19-10-11-24-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,21,22)
• InChIKey: BQRINKYVFWPCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.862747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9037251
• LogD (pH = 7.4): 3.903823
• Log P: 3.9038243
• 摩尔折射率: 107.2923 cm^3
• 极化性: 36.331673 Å^3
• 极化表面积: 64.86 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: 3.26
• LOG S: -4.36
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6