4-fluoro-N-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzamide

• ChemBase编号: 693068
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c12c(c(nc(n1)CCC)NCCNC(=O)c1ccc(cc1)F)cnn2C
• Canonical SMILES: CCCc1nc(NCCNC(=O)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21FN6O/c1-3-4-15-23-16(14-11-22-25(2)17(14)24-15)20-9-10-21-18(26)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,26)(H,20,23,24)
• InChIKey: OXQCBJPIQBQUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzamide
• IUPAC传统名: 4-fluoro-N-[2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzamide
• 别名: 4-fluoro-N-{2-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.749563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5536077
• LogD (pH = 7.4): 2.5537996
• Log P: 2.553802
• 摩尔折射率: 110.5461 cm^3
• 极化性: 36.335342 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.14
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7