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

• ChemBase编号: 735526
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12nc(nc(c1cnn2C)NCc1sc(nc1CC)C)c1cnccc1
• Canonical SMILES: CCc1nc(sc1CNc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H19N7S/c1-4-14-15(26-11(2)22-14)10-20-17-13-9-21-25(3)18(13)24-16(23-17)12-6-5-7-19-8-12/h5-9H,4,10H2,1-3H3,(H,20,23,24)
• InChIKey: VKERJSREVATCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.821054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6709406
• LogD (pH = 7.4): 2.6804
• Log P: 2.6805217
• 摩尔折射率: 124.9317 cm^3
• 极化性: 39.039356 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: 1.52
• LOG S: -3.16
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5