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

• ChemBase编号: 719716
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(N3CC(c4cc(ncn4)O)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)c2ncnc(c2)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O/c1-3-5-15-22-17-13(9-21-24(17)2)18(23-15)25-7-4-6-12(10-25)14-8-16(26)20-11-19-14/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20,26)
• InChIKey: JBBRCJAUMIEWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-[1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.397252
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0425465
• LogD (pH = 7.4): 3.1411257
• Log P: 3.142546
• 摩尔折射率: 111.6928 cm^3
• 极化性: 37.361057 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.82
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4