1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 456233
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c12nc(nc(c1cnn2C)NCCc1c(ncs1)C)c1ccncc1
• Canonical SMILES: Cc1ncsc1CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H17N7S/c1-11-14(25-10-20-11)5-8-19-16-13-9-21-24(2)17(13)23-15(22-16)12-3-6-18-7-4-12/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,19,22,23)
• InChIKey: PZHBQCYPSCQPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.974182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0642085
• LogD (pH = 7.4): 2.0679374
• Log P: 2.067985
• 摩尔折射率: 120.7295 cm^3
• 极化性: 37.199547 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: 0.7
• LOG S: -2.36
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5