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

• ChemBase编号: 356440
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(cs1)C)C)c1cnccc1
• Canonical SMILES: Cc1csc(n1)C(Nc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C17H17N7S/c1-10-9-25-17(20-10)11(2)21-15-13-8-19-24(3)16(13)23-14(22-15)12-5-4-6-18-7-12/h4-9,11H,1-3H3,(H,21,22,23)
• InChIKey: WNQQMIFWWBYAJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.332505
• LogD (pH = 7.4): 2.3407276
• Log P: 2.3408337
• 摩尔折射率: 119.9009 cm^3
• 极化性: 37.281452 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.74
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4