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

• ChemBase编号: 655188
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12c(c(nc(n1)CC)NCc1nc3c([nH]1)cc(cc3)OC)cnn2C
• Canonical SMILES: CCc1nc(NCc2nc3c([nH]2)cc(cc3)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7O/c1-4-14-22-16(11-8-19-24(2)17(11)23-14)18-9-15-20-12-6-5-10(25-3)7-13(12)21-15/h5-8H,4,9H2,1-3H3,(H,20,21)(H,18,22,23)
• InChIKey: DOQWLMNHUZQHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.416904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8512458
• LogD (pH = 7.4): 2.1955607
• Log P: 2.201232
• 摩尔折射率: 106.9779 cm^3
• 极化性: 36.95839 Å^3
• 极化表面积: 93.54 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: 2
• Log P: 2.24
• LOG S: -4.68
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 5