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

• ChemBase编号: 830468
• 分子式: C14H19N9O
• 平均质量: 329.36036
• 单一同位素质量: 329.17125627
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C14H19N9O/c15-14-17-12-11(4-16-20-12)13(18-14)22-3-1-2-9(5-22)6-23-7-10(8-24)19-21-23/h4,7,9,24H,1-3,5-6,8H2,(H3,15,16,17,18,20)
• InChIKey: HYNMZMSZGSFEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: (1-{[1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 5.618125
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.94383425
• LogD (pH = 7.4): -0.61120355
• Log P: -0.034232866
• 摩尔折射率: 101.8728 cm^3
• 极化性: 32.75968 Å^3
• 极化表面积: 134.66 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: 3
• Log P: -0.18
• LOG S: -2.75
• 极化表面积: 134.66 Å^2
• 可自由旋转的化学键: 6