3,5-dimethyl-1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 468830
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H23N7/c1-10(2)15-19-16-14(7-18-22(16)5)17(20-15)23-8-13(9-23)24-12(4)6-11(3)21-24/h6-7,10,13H,8-9H2,1-5H3
• InChIKey: PQDIZHVSEIASQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-(1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-6-isopropyl-1-methyl-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): 2.7401676
• LogD (pH = 7.4): 2.742915
• Log P: 2.7429502
• 摩尔折射率: 116.9087 cm^3
• 极化性: 35.180603 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.09
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3