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

• ChemBase编号: 623809
• 分子式: C17H16N8OS
• 平均质量: 380.42694
• 单一同位素质量: 380.11677817
• SMILES: c12nc(nc(c1cnn2C)NCCC(=O)Nc1nccs1)c1ccncc1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H16N8OS/c1-25-16-12(10-21-25)15(23-14(24-16)11-2-5-18-6-3-11)19-7-4-13(26)22-17-20-8-9-27-17/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,23,24)(H,20,22,26)
• InChIKey: USUYRLZVPJFJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.768847
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.61421
• LogD (pH = 7.4): 1.616112
• Log P: 1.6163179
• 摩尔折射率: 125.4105 cm^3
• 极化性: 38.602413 Å^3
• 极化表面积: 110.51 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 6