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

• ChemBase编号: 573167
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(sc1)CCC)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H19N7S/c1-3-5-15-22-13(11-26-15)9-20-17-14-10-21-25(2)18(14)24-16(23-17)12-6-4-7-19-8-12/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,20,23,24)
• InChIKey: YVHSFERZAQOAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.428534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8766007
• LogD (pH = 7.4): 2.8854332
• Log P: 2.885547
• 摩尔折射率: 124.6349 cm^3
• 极化性: 39.121357 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6