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

• ChemBase编号: 507680
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12nc(nc(c1cnn2C)NCc1n(ccn1)C)C(C)(C)C
• Canonical SMILES: Cn1ccnc1CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H21N7/c1-15(2,3)14-19-12(10-8-18-22(5)13(10)20-14)17-9-11-16-6-7-21(11)4/h6-8H,9H2,1-5H3,(H,17,19,20)
• InChIKey: YSMDHBLFQBLQPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.907682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7016091
• LogD (pH = 7.4): 2.2587528
• Log P: 2.2770681
• 摩尔折射率: 98.5312 cm^3
• 极化性: 32.388283 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.14
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4