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

• ChemBase编号: 343739
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-11(24)19-13-7-8-23(10-13)17-14-9-18-22(2)16(14)20-15(21-17)12-5-3-4-6-12/h9,12-13H,3-8,10H2,1-2H3,(H,19,24)/t13-/m0/s1
• InChIKey: MRVAKHLRIMQRAF-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4339285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7696214
• LogD (pH = 7.4): 1.769699
• Log P: 1.7696999
• 摩尔折射率: 103.8339 cm^3
• 极化性: 35.03073 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.43
• LOG S: -1.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3