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

• ChemBase编号: 391254
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)CC(C)C)C1CCCC1
• Canonical SMILES: CC(C[C@@H](C(=O)N)Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-10(2)8-13(14(18)24)20-16-12-9-19-23(3)17(12)22-15(21-16)11-6-4-5-7-11/h9-11,13H,4-8H2,1-3H3,(H2,18,24)(H,20,21,22)/t13-/m0/s1
• InChIKey: YCVGEYMYSBEIFD-ZDUSSCGKSA-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)-4-methylpentanamide
• IUPAC传统名: (2S)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentanamide
• 别名: N~2~-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 14.518544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5633538
• LogD (pH = 7.4): 2.563451
• Log P: 2.5634522
• 摩尔折射率: 105.7132 cm^3
• 极化性: 35.754227 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.1
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6