1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 573107
• 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(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1cn[nH]2)Cc1nc[nH]c1
• InChI: InChI=1S/C14H19N9O/c15-14-19-12-11(4-18-21-12)13(20-14)23-2-1-22(6-10(24)7-23)5-9-3-16-8-17-9/h3-4,8,10,24H,1-2,5-7H2,(H,16,17)(H3,15,18,19,20,21)
• InChIKey: DPSDKQDGKCKSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 3.145698
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.217027
• LogD (pH = 7.4): -2.6200056
• Log P: -1.7056626
• 摩尔折射率: 91.1363 cm^3
• 极化性: 33.383762 Å^3
• 极化表面积: 135.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -2.1
• LOG S: -0.11
• 极化表面积: 135.87 Å^2
• 可自由旋转的化学键: 3