N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 420905
• 分子式: C18H20FN7
• 平均质量: 353.3967032
• 单一同位素质量: 353.1764219
• SMILES: c12c(nc(nc1N(Cc1nc3c([nH]1)cc(cc3)F)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2nc3c([nH]2)cc(cc3)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20FN7/c1-4-5-15-23-17(12-9-20-26(3)18(12)24-15)25(2)10-16-21-13-7-6-11(19)8-14(13)22-16/h6-9H,4-5,10H2,1-3H3,(H,21,22)
• InChIKey: BUKUURQHTNDLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.0703125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3687363
• LogD (pH = 7.4): 3.6066363
• Log P: 3.6103175
• 摩尔折射率: 109.5669 cm^3
• 极化性: 37.77815 Å^3
• 极化表面积: 75.52 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: 2.09
• LOG S: -5.7
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5