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

• ChemBase编号: 749140
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c12nc(nc(c1cnn2C)NC[C@@H]1N(CCC1)CC)C(C)(C)C
• Canonical SMILES: CCN1CCC[C@@H]1CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H28N6/c1-6-23-9-7-8-12(23)10-18-14-13-11-19-22(5)15(13)21-16(20-14)17(2,3)4/h11-12H,6-10H2,1-5H3,(H,18,20,21)/t12-/m1/s1
• InChIKey: QURKFAJBQYRERQ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-{[(2R)-1-ethyl-2-pyrrolidinyl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.415424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2203462
• LogD (pH = 7.4): 1.4015172
• Log P: 3.0916162
• 摩尔折射率: 106.719 cm^3
• 极化性: 36.06676 Å^3
• 极化表面积: 58.87 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: 2.33
• LOG S: -2.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5