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

• ChemBase编号: 510688
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12nc(nc(c1cnn2C)NCc1oc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H16N6O/c1-11-3-4-13(24-11)9-19-16-14-10-20-23(2)17(14)22-15(21-16)12-5-7-18-8-6-12/h3-8,10H,9H2,1-2H3,(H,19,21,22)
• InChIKey: FUYOZJVWRBMSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.243256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0750716
• LogD (pH = 7.4): 2.0771432
• Log P: 2.0771697
• 摩尔折射率: 113.8207 cm^3
• 极化性: 34.530155 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.47
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4