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

• ChemBase编号: 855780
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1cnccc1)C)c1ccncc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C19H19N7/c1-13(10-14-4-3-7-21-11-14)23-18-16-12-22-26(2)19(16)25-17(24-18)15-5-8-20-9-6-15/h3-9,11-13H,10H2,1-2H3,(H,23,24,25)
• InChIKey: KIGBNCTWONESBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.344719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0585191
• LogD (pH = 7.4): 2.3112907
• Log P: 2.3160756
• 摩尔折射率: 123.297 cm^3
• 极化性: 38.61712 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.17
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5