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

• ChemBase编号: 424691
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12c(c(nc(n1)CCC)NCC(CN1CCCCC1)O)cnn2C
• Canonical SMILES: CCCc1nc(NCC(CN2CCCCC2)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H28N6O/c1-3-7-15-20-16(14-11-19-22(2)17(14)21-15)18-10-13(24)12-23-8-5-4-6-9-23/h11,13,24H,3-10,12H2,1-2H3,(H,18,20,21)
• InChIKey: FEQSFHJOHPFQMG-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}amino)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.508677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5399735
• LogD (pH = 7.4): 0.24267977
• Log P: 1.7637899
• 摩尔折射率: 108.3892 cm^3
• 极化性: 36.68682 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.77
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7