N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 760839
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: c12c(c(nc(n1)COC)NCCc1nc[nH]c1)cnn2C
• Canonical SMILES: COCc1nc(NCCc2c[nH]cn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H17N7O/c1-20-13-10(6-17-20)12(18-11(19-13)7-21-2)15-4-3-9-5-14-8-16-9/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)(H,15,18,19)
• InChIKey: OXKKSBDVDUXBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.44863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7602763
• LogD (pH = 7.4): 0.115316465
• Log P: 0.19000775
• 摩尔折射率: 91.2357 cm^3
• 极化性: 29.506935 Å^3
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.49
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6