1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 719461
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(nc(nc1N1CCN(CCC1)CCCc1ccccc1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCCN(CC2)CCCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6/c1-17-23-20-19(16-22-25(20)2)21(24-17)27-13-7-12-26(14-15-27)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: AHFMTIKYMVZEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1,6-dimethyl-4-[4-(3-phenylpropyl)-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): 0.054493017
• LogD (pH = 7.4): 1.5618659
• Log P: 3.4962037
• 摩尔折射率: 122.1566 cm^3
• 极化性: 41.91307 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.67
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5