3,5-dimethyl-1-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 642941
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1(C2CN(c3c4c(nc(n3)CCC)n(nc4)C)C2)nc(cc1C)C
• Canonical SMILES: CCCc1nc(N2CC(C2)n2nc(cc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7/c1-5-6-15-19-16-14(8-18-22(16)4)17(20-15)23-9-13(10-23)24-12(3)7-11(2)21-24/h7-8,13H,5-6,9-10H2,1-4H3
• InChIKey: GYAQATUJOACLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-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): 2.6237166
• LogD (pH = 7.4): 2.6264923
• Log P: 2.6265278
• 摩尔折射率: 116.9352 cm^3
• 极化性: 35.18082 Å^3
• 极化表面积: 64.66 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: 0.79
• LOG S: -2.25
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4