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

• ChemBase编号: 824665
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c12c(nc(nc1N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C21H34N6O/c1-14-12-27(13-15(2)28-14)16-7-9-26(10-8-16)19-17-11-22-25(6)18(17)23-20(24-19)21(3,4)5/h11,14-16H,7-10,12-13H2,1-6H3/t14-,15+
• InChIKey: JNZBQLZAVVHLKS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: 6-tert-butyl-4-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-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): 0.8518898
• LogD (pH = 7.4): 2.6750777
• Log P: 3.5135329
• 摩尔折射率: 124.3381 cm^3
• 极化性: 43.395157 Å^3
• 极化表面积: 59.31 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: 1.43
• LOG S: -2.23
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3