{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 626170
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-3-7-20(14-27)8-5-10-26(13-20)19-16-12-22-25(2)18(16)23-17(24-19)15-6-4-9-21-11-15/h4,6,9,11-12,27H,3,5,7-8,10,13-14H2,1-2H3
• InChIKey: FNTQDVGAMQJUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-propyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.967012
• LogD (pH = 7.4): 2.9751012
• Log P: 2.9752057
• 摩尔折射率: 127.8907 cm^3
• 极化性: 40.9356 Å^3
• 极化表面积: 79.96 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: 1.78
• LOG S: -3.39
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5