1-[2-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 513606
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(C(=O)C)CCO1)c1cnccc1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-12(26)25-6-7-27-14(11-25)9-20-17-15-10-21-24(2)18(15)23-16(22-17)13-4-3-5-19-8-13/h3-5,8,10,14H,6-7,9,11H2,1-2H3,(H,20,22,23)
• InChIKey: MEALHFHEUOMIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)morpholin-4-yl]ethanone
• 别名: N-[(4-acetyl-2-morpholinyl)methyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.423506
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.213068
• LogD (pH = 7.4): 0.22116652
• Log P: 0.22127096
• 摩尔折射率: 122.7025 cm^3
• 极化性: 38.548244 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.75
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4