6-cyclopentyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 564861
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(ncc1)C)CC)C1CCCC1
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H25N7/c1-4-14(15-9-10-19-24(15)2)21-17-13-11-20-25(3)18(13)23-16(22-17)12-7-5-6-8-12/h9-12,14H,4-8H2,1-3H3,(H,21,22,23)
• InChIKey: JVOUCIXDNTVYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.130583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9330027
• LogD (pH = 7.4): 2.9332068
• Log P: 2.9332094
• 摩尔折射率: 121.9752 cm^3
• 极化性: 37.175354 Å^3
• 极化表面积: 73.45 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: 2.16
• LOG S: -4.77
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5