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

• ChemBase编号: 318236
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1c(cncc1)C)cnn2C
• Canonical SMILES: Cc1cnccc1CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C21H22N6/c1-15-12-22-11-10-17(15)13-23-20-18-14-24-27(2)21(18)26-19(25-20)9-8-16-6-4-3-5-7-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,23,25,26)
• InChIKey: UQKBBLNHSFWEKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.726706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3253734
• LogD (pH = 7.4): 3.7403252
• Log P: 3.7478724
• 摩尔折射率: 119.8575 cm^3
• 极化性: 40.519505 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6