3-(benzyloxy)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidine

• ChemBase编号: 434711
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N3CC(C3)OCc3ccccc3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CC(C2)OCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O/c1-3-7-17-21-18-16(10-20-23(18)2)19(22-17)24-11-15(12-24)25-13-14-8-5-4-6-9-14/h4-6,8-10,15H,3,7,11-13H2,1-2H3
• InChIKey: CLACFGNOJAJFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidine
• IUPAC传统名: 3-(benzyloxy)-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}azetidine
• 别名: 4-[3-(benzyloxy)-1-azetidinyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.647527
• LogD (pH = 7.4): 3.7373207
• Log P: 3.7385957
• 摩尔折射率: 109.8577 cm^3
• 极化性: 37.454975 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.14
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6