2,2-diethyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 777695
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(N3CC(OCC3)(CC)CC)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCOC(C2)(CC)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H27N5O/c1-5-8-14-19-15-13(11-18-21(15)4)16(20-14)22-9-10-23-17(6-2,7-3)12-22/h11H,5-10,12H2,1-4H3
• InChIKey: WOJONCBZFJKXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2,2-diethyl-4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 4-(2,2-diethyl-4-morpholinyl)-1-methyl-6-propyl-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): 3.412919
• LogD (pH = 7.4): 3.5026228
• Log P: 3.5038974
• 摩尔折射率: 103.6799 cm^3
• 极化性: 35.231125 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.25
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5