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

• ChemBase编号: 742484
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c12nc(nc(c1cnn2C)NCCc1ncc[nH]1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1ncc[nH]1)C1CCCC1
• InChI: InChI=1S/C16H21N7/c1-23-16-12(10-20-23)15(19-7-6-13-17-8-9-18-13)21-14(22-16)11-4-2-3-5-11/h8-11H,2-7H2,1H3,(H,17,18)(H,19,21,22)
• InChIKey: NQCCKSXZBWTRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9302619
• LogD (pH = 7.4): 1.8039984
• Log P: 2.0123916
• 摩尔折射率: 101.2327 cm^3
• 极化性: 33.507866 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 1.22
• LOG S: -2.51
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5