(2R,6S)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 787732
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(N3C[C@@H](O[C@@H](C3)C)C)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2C[C@H](C)O[C@@H](C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H21N5O2/c1-9-6-19(7-10(2)21-9)14-11-5-15-18(3)13(11)16-12(17-14)8-20-4/h5,9-10H,6-8H2,1-4H3/t9-,10+
• InChIKey: HXHZNVPDYVCJHY-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• 别名: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4735609
• LogD (pH = 7.4): 1.4742457
• Log P: 1.4742544
• 摩尔折射率: 91.638 cm^3
• 极化性: 30.498518 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.38
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3