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

• ChemBase编号: 603584
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(CCn1nccc1)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C18H25N7/c1-13(8-11-25-10-5-9-19-25)21-17-15-12-20-24(2)18(15)23-16(22-17)14-6-3-4-7-14/h5,9-10,12-14H,3-4,6-8,11H2,1-2H3,(H,21,22,23)
• InChIKey: NRCPJAMVKWWWAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.722528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7060614
• LogD (pH = 7.4): 2.706312
• Log P: 2.706315
• 摩尔折射率: 121.9155 cm^3
• 极化性: 37.179085 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.75
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6