N,6-di-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 452757
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c12nc(nc(c1cnn2C)NC(C)(C)C)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H23N5/c1-13(2,3)12-16-10(18-14(4,5)6)9-8-15-19(7)11(9)17-12/h8H,1-7H3,(H,16,17,18)
• InChIKey: HWPIPPCHSACPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.33545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2203074
• LogD (pH = 7.4): 3.220399
• Log P: 3.2204
• 摩尔折射率: 90.5457 cm^3
• 极化性: 29.742668 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3