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

• ChemBase编号: 677738
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(nc(nc1N1CCC(CC1)CCO)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)CCO)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O2/c1-19-14-12(9-16-19)15(18-13(17-14)10-22-2)20-6-3-11(4-7-20)5-8-21/h9,11,21H,3-8,10H2,1-2H3
• InChIKey: XSAWLVKWGPJHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0619836
• LogD (pH = 7.4): 1.0627515
• Log P: 1.0627614
• 摩尔折射率: 96.9462 cm^3
• 极化性: 32.263412 Å^3
• 极化表面积: 76.3 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: 1
• Log P: -0.65
• LOG S: -2.18
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5