1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 466886
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1ncc(nc1)C)cnn2C
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H21N7/c1-14-10-22-16(11-21-14)12-23-19-17-13-24-27(2)20(17)26-18(25-19)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,25,26)
• InChIKey: XICRYWHXKDMFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.61917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2342849
• LogD (pH = 7.4): 2.3720622
• Log P: 2.3741367
• 摩尔折射率: 116.7287 cm^3
• 极化性: 39.617573 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6