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

• ChemBase编号: 703732
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)[C@H](CC)C)c1cnccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C17H21N7O/c1-4-10(2)13(14(18)25)21-16-12-9-20-24(3)17(12)23-15(22-16)11-6-5-7-19-8-11/h5-10,13H,4H2,1-3H3,(H2,18,25)(H,21,22,23)/t10-,13-/m0/s1
• InChIKey: PVZMXFLZIBMIIS-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285231
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6821204
• LogD (pH = 7.4): 1.6902145
• Log P: 1.690319
• 摩尔折射率: 117.6648 cm^3
• 极化性: 36.72902 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.39
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6