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

• ChemBase编号: 317610
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1nccnc1)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1cnccn1
• InChI: InChI=1S/C18H23N7/c1-12(9-14-10-19-7-8-20-14)22-17-15-11-21-25(2)18(15)24-16(23-17)13-5-3-4-6-13/h7-8,10-13H,3-6,9H2,1-2H3,(H,22,23,24)
• InChIKey: JCQVLGQBDXKBIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.449648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1038706
• LogD (pH = 7.4): 2.104001
• Log P: 2.1040027
• 摩尔折射率: 108.5337 cm^3
• 极化性: 36.73971 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: 1.75
• LOG S: -3.15
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5