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

• ChemBase编号: 395265
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c12c(c(nc(n2)C)NCC2CN(CCC2)CCO)c(nn1C)C
• Canonical SMILES: OCCN1CCCC(C1)CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H26N6O/c1-11-14-15(18-12(2)19-16(14)21(3)20-11)17-9-13-5-4-6-22(10-13)7-8-23/h13,23H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: QQNZLWVWIBYSDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6643684
• LogD (pH = 7.4): -0.97488946
• Log P: 0.5461832
• 摩尔折射率: 104.0918 cm^3
• 极化性: 34.76782 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 1.22
• LOG S: -1.56
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5