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

• ChemBase编号: 859025
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12nc(nc(c1cnn2C)NCc1sc(nc1C)CC)c1ccncc1
• Canonical SMILES: CCc1nc(c(s1)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C18H19N7S/c1-4-15-22-11(2)14(26-15)10-20-17-13-9-21-25(3)18(13)24-16(23-17)12-5-7-19-8-6-12/h5-9H,4,10H2,1-3H3,(H,20,23,24)
• InChIKey: HODGPMCUHWNNKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.856659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.677155
• LogD (pH = 7.4): 2.6804793
• Log P: 2.6805217
• 摩尔折射率: 124.9317 cm^3
• 极化性: 39.037533 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: 1.34
• LOG S: -4.37
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5