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

• ChemBase编号: 664432
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)17-21-18-14(9-20-23(18)3)19(22-17)24-10-13(11-24)26-16-8-6-5-7-15(16)25-4/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: CMRRWYKHMRTZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methoxyphenoxy)azetidine
• 别名: 6-isopropyl-4-[3-(2-methoxyphenoxy)-1-azetidinyl]-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): 3.6507168
• LogD (pH = 7.4): 3.6508012
• Log P: 3.6508021
• 摩尔折射率: 111.1905 cm^3
• 极化性: 38.124302 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: 1.26
• LOG S: -2.85
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5