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

• ChemBase编号: 570670
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC1N(C)CCCC1)cnn2C
• Canonical SMILES: CN1CCCCC1CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C21H28N6/c1-26-13-7-6-10-17(26)14-22-20-18-15-23-27(2)21(18)25-19(24-20)12-11-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,22,24,25)
• InChIKey: YNMILDLARACBBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.462767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53203034
• LogD (pH = 7.4): 2.2910943
• Log P: 3.6128824
• 摩尔折射率: 122.1919 cm^3
• 极化性: 41.91224 Å^3
• 极化表面积: 58.87 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: 3.33
• LOG S: -3.69
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6