6-tert-butyl-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 858477
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1onc(n1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C17H25N7O/c1-16(2,3)14-21-12(10-8-19-24(7)13(10)22-14)18-9-11-20-15(23-25-11)17(4,5)6/h8H,9H2,1-7H3,(H,18,21,22)
• InChIKey: XFYKULNGFJGYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.358949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.310249
• LogD (pH = 7.4): 4.310335
• Log P: 4.3103366
• 摩尔折射率: 109.6226 cm^3
• 极化性: 36.22614 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.43
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5