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

• ChemBase编号: 571488
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(nc(nc1N1CCN(c3ccncc3)CCC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCCN(CC2)c2ccncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-3-5-17-22-18-16(14-21-24(18)2)19(23-17)26-11-4-10-25(12-13-26)15-6-8-20-9-7-15/h6-9,14H,3-5,10-13H2,1-2H3
• InChIKey: DIVIFMWYRRBWRP-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-(pyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-4-yl)-1,4-diazepane
• 别名: 1-methyl-6-propyl-4-[4-(4-pyridinyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7981269
• LogD (pH = 7.4): 2.049733
• Log P: 2.9075303
• 摩尔折射率: 115.7575 cm^3
• 极化性: 38.845383 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4