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

• ChemBase编号: 412092
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c12c(nc(nc1N1CCN(c3ncccn3)CCC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCCN(CC2)c2ncccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H24N8/c1-3-6-15-22-16-14(13-21-24(16)2)17(23-15)25-9-5-10-26(12-11-25)18-19-7-4-8-20-18/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: ZNVFJHLUTXDQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-methyl-6-propyl-4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6938906
• LogD (pH = 7.4): 2.7933073
• Log P: 2.7947285
• 摩尔折射率: 114.5247 cm^3
• 极化性: 37.964066 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4