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

• ChemBase编号: 594182
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: c1(nc(nc2c1cn[nH]2)N)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C14H23N7O/c1-20(9-10-2-4-21(5-3-10)6-7-22)13-11-8-16-19-12(11)17-14(15)18-13/h8,10,22H,2-7,9H2,1H3,(H3,15,16,17,18,19)
• InChIKey: WPZRQVVOMIGHAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.58478
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7850237
• LogD (pH = 7.4): -1.9655687
• Log P: -0.8392022
• 摩尔折射率: 88.6399 cm^3
• 极化性: 32.46912 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -1.16
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5