3-(2,6-dimethylphenoxy)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine

• ChemBase编号: 596984
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(N3CC(C3)Oc3c(cccc3C)C)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CC(C2)Oc2c(C)cccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O2/c1-12-6-5-7-13(2)17(12)26-14-9-24(10-14)19-15-8-20-23(3)18(15)21-16(22-19)11-25-4/h5-8,14H,9-11H2,1-4H3
• InChIKey: JSGWOCMSOLHYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]azetidine
• 别名: 4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4306078
• LogD (pH = 7.4): 3.4312901
• Log P: 3.4312987
• 摩尔折射率: 112.0617 cm^3
• 极化性: 38.064026 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5