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

• ChemBase编号: 600582
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)C(C)C)c1ccncc1
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C16H19N7O/c1-9(2)12(13(17)24)20-15-11-8-19-23(3)16(11)22-14(21-15)10-4-6-18-7-5-10/h4-9,12H,1-3H3,(H2,17,24)(H,20,21,22)/t12-/m0/s1
• InChIKey: NJXPNIPNTYUUOT-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.315635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2679869
• LogD (pH = 7.4): 1.2700533
• Log P: 1.2700797
• 摩尔折射率: 113.0638 cm^3
• 极化性: 34.88692 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.15
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5