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

• ChemBase编号: 533268
• 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)c1cnccc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C18H18N6S/c1-12(8-13-5-7-25-11-13)21-17-15-10-20-24(2)18(15)23-16(22-17)14-4-3-6-19-9-14/h3-7,9-12H,8H2,1-2H3,(H,21,22,23)
• InChIKey: OEDYBDSTDHEBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-3-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-3-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-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.30605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.279141
• LogD (pH = 7.4): 3.287239
• Log P: 3.2873435
• 摩尔折射率: 122.5597 cm^3
• 极化性: 38.154346 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: 2.23
• LOG S: -3.66
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5