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

• ChemBase编号: 496130
• 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)c1ncccc1
• Canonical SMILES: Cc1csc(n1)C(Nc1nc(nc2c1cnn2C)c1ccccn1)C
• InChI: InChI=1S/C17H17N7S/c1-10-9-25-17(20-10)11(2)21-14-12-8-19-24(3)16(12)23-15(22-14)13-6-4-5-7-18-13/h4-9,11H,1-3H3,(H,21,22,23)
• InChIKey: VEKDVSXBIITSDA-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-2-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-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.334631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7277672
• LogD (pH = 7.4): 2.7279446
• Log P: 2.7279468
• 摩尔折射率: 119.5289 cm^3
• 极化性: 37.28887 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: 1.5
• LOG S: -3.04
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4