1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-ethylphenoxy)azetidine

• ChemBase编号: 645673
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(N3CC(C3)Oc3c(CC)cccc3)ncnc1n(nc2C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H21N5O/c1-4-13-7-5-6-8-15(13)24-14-9-23(10-14)18-16-12(2)21-22(3)17(16)19-11-20-18/h5-8,11,14H,4,9-10H2,1-3H3
• InChIKey: ZRCXHHUURMZPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-ethylphenoxy)azetidine
• 别名: 4-[3-(2-ethylphenoxy)azetidin-1-yl]-1,3-dimethyl-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): 2.4387567
• LogD (pH = 7.4): 3.1623673
• Log P: 3.188089
• 摩尔折射率: 105.1352 cm^3
• 极化性: 35.524048 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.02
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4