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

• ChemBase编号: 317325
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1cnccc1)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N6/c1-13(10-14-6-5-9-20-11-14)22-18-16-12-21-25(2)19(16)24-17(23-18)15-7-3-4-8-15/h5-6,9,11-13,15H,3-4,7-8,10H2,1-2H3,(H,22,23,24)
• InChIKey: VXXVKYVBUUSHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.547604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0066063
• LogD (pH = 7.4): 3.2574189
• Log P: 3.2621787
• 摩尔折射率: 111.2684 cm^3
• 极化性: 37.633156 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.7
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5