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

• ChemBase编号: 710358
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)13-8-9-23(11-13)17-14-10-18-22(3)16(14)19-15(20-17)12-6-4-5-7-12/h10,12-13H,4-9,11H2,1-3H3/t13-/m0/s1
• InChIKey: WDQUGODVSXBJCW-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5952347
• LogD (pH = 7.4): 1.0457152
• Log P: 2.69221
• 摩尔折射率: 104.4594 cm^3
• 极化性: 35.33646 Å^3
• 极化表面积: 50.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.88
• 极化表面积: 50.08 Å^2