1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 721372
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12c(nc(nc1N1CCN(C(=O)c3occc3)CCC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C20H26N6O2/c1-20(2,3)19-22-16-14(13-21-24(16)4)17(23-19)25-8-6-9-26(11-10-25)18(27)15-7-5-12-28-15/h5,7,12-13H,6,8-11H2,1-4H3
• InChIKey: VLUMABIZENBBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 6-tert-butyl-4-[4-(2-furoyl)-1,4-diazepan-1-yl]-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): 2.8984637
• LogD (pH = 7.4): 2.948988
• Log P: 2.949672
• 摩尔折射率: 119.223 cm^3
• 极化性: 40.177242 Å^3
• 极化表面积: 80.29 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.67
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3