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

• ChemBase编号: 443564
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c12nc(nc(c1cnn2C)NC(C)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C14H21N5/c1-9(2)16-13-11-8-15-19(3)14(11)18-12(17-13)10-6-4-5-7-10/h8-10H,4-7H2,1-3H3,(H,16,17,18)
• InChIKey: NSJLQNAVYBOZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.026012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8454707
• LogD (pH = 7.4): 2.8455877
• Log P: 2.8455894
• 摩尔折射率: 88.8063 cm^3
• 极化性: 29.012957 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3