N-{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 497088
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-11(25)20-13-5-7-24(10-13)17-14-9-19-23(2)16(14)21-15(22-17)12-4-3-6-18-8-12/h3-4,6,8-9,13H,5,7,10H2,1-2H3,(H,20,25)
• InChIKey: GYHNHUWCNSKYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-(1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.250758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8154035
• LogD (pH = 7.4): 0.8234926
• Log P: 0.8235969
• 摩尔折射率: 115.8625 cm^3
• 极化性: 36.002983 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.31
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3