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

• ChemBase编号: 434723
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c12nc(nc(c1cnn2C)NCC(=O)NC1CC1)c1ccncc1
• Canonical SMILES: O=C(NC1CC1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c1-23-16-12(8-19-23)15(18-9-13(24)20-11-2-3-11)21-14(22-16)10-4-6-17-7-5-10/h4-8,11H,2-3,9H2,1H3,(H,20,24)(H,18,21,22)
• InChIKey: XSKDRUSIACEMLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6492815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5407492
• LogD (pH = 7.4): 0.54281867
• Log P: 0.54284513
• 摩尔折射率: 111.6822 cm^3
• 极化性: 34.162025 Å^3
• 极化表面积: 97.62 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: -1.27
• LOG S: -1.78
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5