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

• ChemBase编号: 475249
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12c(c(nc(n1)COC)NCCc1nc(nc(c1)O)C)cnn2C
• Canonical SMILES: COCc1nc(NCCc2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7O2/c1-9-18-10(6-13(23)19-9)4-5-16-14-11-7-17-22(2)15(11)21-12(20-14)8-24-3/h6-7H,4-5,8H2,1-3H3,(H,16,20,21)(H,18,19,23)
• InChIKey: MBTJGZWMAHYZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-methylpyrimidin-4-ol
• 别名: 6-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.700755
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3091364
• LogD (pH = 7.4): 1.3091885
• Log P: 1.3091912
• 摩尔折射率: 101.864 cm^3
• 极化性: 33.29466 Å^3
• 极化表面积: 110.87 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: 7
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.21
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 6