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

• ChemBase编号: 603037
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C16H26N6/c1-16(2,3)15-18-13-12(9-17-21(13)6)14(19-15)22-8-7-11(10-22)20(4)5/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
• InChIKey: PDJJLJIAEOFPPF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3750891
• LogD (pH = 7.4): 1.2660614
• Log P: 2.91208
• 摩尔折射率: 101.5606 cm^3
• 极化性: 34.22376 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.87
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3