(2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylbutanamide

• ChemBase编号: 376216
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)C(C)C)C1CCCC1
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C16H24N6O/c1-9(2)12(13(17)23)19-15-11-8-18-22(3)16(11)21-14(20-15)10-6-4-5-7-10/h8-10,12H,4-7H2,1-3H3,(H2,17,23)(H,19,20,21)/t12-/m0/s1
• InChIKey: NGSGNKIXCJBTEH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylbutanamide
• 别名: N~2~-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-valinamide

理论计算性质

JChem

• Acid pKa: 14.435646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2160847
• LogD (pH = 7.4): 2.2161815
• Log P: 2.216183
• 摩尔折射率: 101.0352 cm^3
• 极化性: 33.915936 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 2.0
• LOG S: -3.21
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5