6-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 456407
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c12c(c(nc(n1)COC)NCc1n[nH]c(c1)COC)cnn2C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(COC)nc2c1cnn2C
• InChI: InChI=1S/C14H19N7O2/c1-21-14-11(6-16-21)13(17-12(18-14)8-23-3)15-5-9-4-10(7-22-2)20-19-9/h4,6H,5,7-8H2,1-3H3,(H,19,20)(H,15,17,18)
• InChIKey: BXNYEKPOOSGAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.779516
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.17875782
• LogD (pH = 7.4): 0.17980067
• Log P: 0.17983183
• 摩尔折射率: 98.7135 cm^3
• 极化性: 32.124737 Å^3
• 极化表面积: 102.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.41
• 极化表面积: 102.77 Å^2
• 可自由旋转的化学键: 7