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

• ChemBase编号: 639664
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)Cc1ccccc1)C1CCCC1
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-26-20-15(12-22-26)19(24-18(25-20)14-9-5-6-10-14)23-16(17(21)27)11-13-7-3-2-4-8-13/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3,(H2,21,27)(H,23,24,25)/t16-/m0/s1
• InChIKey: YLHMEOHKNJDZOG-INIZCTEOSA-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-phenylpropanamide
• IUPAC传统名: (2S)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• 别名: N-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-phenylalaninamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.9
• LOG S: -4.61
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.9923317
• LogD (pH = 7.4): 2.9924283
• Log P: 2.9924297
• 摩尔折射率: 116.6586 cm^3
• 极化性: 39.81682 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.371379
• 质子受体: 5
• 质子供体: 2