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

• ChemBase编号: 641174
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1cnccc1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCc1cccnc1
• InChI: InChI=1S/C20H20N6/c1-26-20-17(14-23-26)19(22-13-16-8-5-11-21-12-16)24-18(25-20)10-9-15-6-3-2-4-7-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24,25)
• InChIKey: FYZKZCWZFVZIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.656895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0311124
• LogD (pH = 7.4): 3.2448983
• Log P: 3.2480655
• 摩尔折射率: 114.8163 cm^3
• 极化性: 38.75331 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: 2.54
• LOG S: -2.58
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6