N,1,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 591689
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c12c(nc(nc1N(Cc1nc3c([nH]1)ccc(c3)C)C)C)n(nc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C17H19N7/c1-10-5-6-13-14(7-10)22-15(21-13)9-23(3)16-12-8-18-24(4)17(12)20-11(2)19-16/h5-8H,9H2,1-4H3,(H,21,22)
• InChIKey: TXQNUGIGVBTYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4828522
• LogD (pH = 7.4): 2.886883
• Log P: 2.8939445
• 摩尔折射率: 105.1638 cm^3
• 极化性: 36.21247 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.75
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3