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

• ChemBase编号: 587696
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1cscc1)C)c1ccncc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C18H18N6S/c1-12(9-13-5-8-25-11-13)21-17-15-10-20-24(2)18(15)23-16(22-17)14-3-6-19-7-4-14/h3-8,10-12H,9H2,1-2H3,(H,21,22,23)
• InChIKey: XYVFLQCOTMIJAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.346401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.285242
• LogD (pH = 7.4): 3.2873168
• Log P: 3.2873435
• 摩尔折射率: 122.5597 cm^3
• 极化性: 38.152332 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.51
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5