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

• ChemBase编号: 389014
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)Cc1ccccc1)c1ccncc1
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(nc2c1cnn2C)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-27-20-15(12-23-27)19(25-18(26-20)14-7-9-22-10-8-14)24-16(17(21)28)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,21,28)(H,24,25,26)/t16-/m0/s1
• InChIKey: WKTCWRCCUGCVLI-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.254253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0442338
• LogD (pH = 7.4): 2.0463002
• Log P: 2.0463266
• 摩尔折射率: 128.6872 cm^3
• 极化性: 40.795483 Å^3
• 极化表面积: 111.61 Å^2