4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(2-methoxyethyl)morpholine

• ChemBase编号: 452833
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H27N5O2/c1-17(2,3)16-19-14-13(10-18-21(14)4)15(20-16)22-7-9-24-12(11-22)6-8-23-5/h10,12H,6-9,11H2,1-5H3
• InChIKey: VBMMXLUPLRRALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(2-methoxyethyl)morpholine
• IUPAC传统名: 4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(2-methoxyethyl)morpholine
• 别名: 6-tert-butyl-4-[2-(2-methoxyethyl)-4-morpholinyl]-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): 2.6730192
• LogD (pH = 7.4): 2.67308
• Log P: 2.673081
• 摩尔折射率: 105.6285 cm^3
• 极化性: 35.933353 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5