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

• ChemBase编号: 587787
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(N3C[C@@H](O[C@@H](C3)C)C)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2C[C@H](C)O[C@@H](C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H21N5O/c1-5-12-16-13-11(6-15-18(13)4)14(17-12)19-7-9(2)20-10(3)8-19/h6,9-10H,5,7-8H2,1-4H3/t9-,10+
• InChIKey: ULLKKTGLZHBHDT-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.254434
• LogD (pH = 7.4): 2.351405
• Log P: 2.3527942
• 摩尔折射率: 89.8115 cm^3
• 极化性: 29.711777 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.54
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2