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

• ChemBase编号: 321659
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(c1cn(nc1)C)C)cnn2C
• Canonical SMILES: Cn1ncc(c1)C(Nc1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C20H23N7/c1-14(16-11-21-26(2)13-16)23-19-17-12-22-27(3)20(17)25-18(24-19)10-9-15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: NONMNFDSDUBYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.098901
• LogD (pH = 7.4): 3.2330422
• Log P: 3.235054
• 摩尔折射率: 130.2954 cm^3
• 极化性: 40.054737 Å^3
• 极化表面积: 73.45 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: 2.33
• LOG S: -3.83
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6