3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 823484
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCCC(=O)N)cnn2C
• Canonical SMILES: NC(=O)CCNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C17H20N6O/c1-23-17-13(11-20-23)16(19-10-9-14(18)24)21-15(22-17)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,18,24)(H,19,21,22)
• InChIKey: UFIJQVKCORFDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: 3-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N~3~-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.858819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6788259
• LogD (pH = 7.4): 1.6790361
• Log P: 1.6790388
• 摩尔折射率: 104.9668 cm^3
• 极化性: 34.946682 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7