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

• ChemBase编号: 543267
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12nc(nc(c1cnn2C)N[C@H](c1ncccc1C)C)c1cnccc1
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H19N7/c1-12-6-4-9-21-16(12)13(2)23-18-15-11-22-26(3)19(15)25-17(24-18)14-7-5-8-20-10-14/h4-11,13H,1-3H3,(H,23,24,25)/t13-/m0/s1
• InChIKey: ZQQQWVYLUMMTHB-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.936984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7996187
• LogD (pH = 7.4): 2.814503
• Log P: 2.8146946
• 摩尔折射率: 123.1361 cm^3
• 极化性: 38.61715 Å^3
• 极化表面积: 81.41 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: 0.96
• LOG S: -1.24
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4