1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-methyl-1,4-diazepane

• ChemBase编号: 588434
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c12c(nc(nc1N1CCN(CCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H26N6/c1-21-8-5-9-23(11-10-21)17-14-12-18-22(2)16(14)19-15(20-17)13-6-3-4-7-13/h12-13H,3-11H2,1-2H3
• InChIKey: RZHKPAGLPVSNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-methyl-1,4-diazepane
• 别名: 6-cyclopentyl-1-methyl-4-(4-methyl-1,4-diazepan-1-yl)-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): -0.31424224
• LogD (pH = 7.4): 1.4653034
• Log P: 2.6314995
• 摩尔折射率: 104.7892 cm^3
• 极化性: 35.33646 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -3.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2