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

• ChemBase编号: 623180
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c12c(nc(nc1N(Cc1n[nH]c(c1)COC)C)C)n(nc2)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C14H19N7O/c1-9-16-13(12-6-15-21(3)14(12)17-9)20(2)7-10-5-11(8-22-4)19-18-10/h5-6H,7-8H2,1-4H3,(H,18,19)
• InChIKey: KVHTXAYIDAMUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90917355
• LogD (pH = 7.4): 1.0529928
• Log P: 1.0551931
• 摩尔折射率: 96.4949 cm^3
• 极化性: 31.328903 Å^3
• 极化表面积: 84.75 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: -0.43
• LOG S: -2.34
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5