2,2-diethyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 328667
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-4-19(5-2)13-25(10-11-26-19)18-15-12-21-24(3)17(15)22-16(23-18)14-6-8-20-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3
• InChIKey: PWJSJXYUEOIMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 2,2-diethyl-4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-(2,2-diethyl-4-morpholinyl)-1-methyl-6-(4-pyridinyl)-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): 3.04218
• LogD (pH = 7.4): 3.0442345
• Log P: 3.0442607
• 摩尔折射率: 123.0818 cm^3
• 极化性: 39.16411 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4