1-methyl-6-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 580554
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c12nc(nc(c1cnn2C)NC(c1nccs1)CC)c1ccncc1
• Canonical SMILES: CCC(c1nccs1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H17N7S/c1-3-13(17-19-8-9-25-17)21-15-12-10-20-24(2)16(12)23-14(22-15)11-4-6-18-7-5-11/h4-10,13H,3H2,1-2H3,(H,21,22,23)
• InChIKey: IFGCGPOFPIDLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(pyridin-4-yl)-N-[1-(1,3-thiazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-4-yl-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.373135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6310494
• LogD (pH = 7.4): 2.6332862
• Log P: 2.6333148
• 摩尔折射率: 119.8334 cm^3
• 极化性: 37.36295 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 1.39
• LOG S: -3.69
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5