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

• ChemBase编号: 762718
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(nc(nc1N1CCOCC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O/c1-14(2,3)13-16-11-10(9-15-18(11)4)12(17-13)19-5-7-20-8-6-19/h9H,5-8H2,1-4H3
• InChIKey: RJWBECULTRCZDM-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}morpholine
• IUPAC传统名: 4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 6-tert-butyl-1-methyl-4-(4-morpholinyl)-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): 2.610604
• LogD (pH = 7.4): 2.6577451
• Log P: 2.6583807
• 摩尔折射率: 90.0494 cm^3
• 极化性: 29.711271 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: 0.1
• LOG S: -2.6
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2