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

• ChemBase编号: 578693
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12nc(nc(c1cnn2C)NC(c1occc1)C)C(C)(C)C
• Canonical SMILES: CC(c1ccco1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H21N5O/c1-10(12-7-6-8-22-12)18-13-11-9-17-21(5)14(11)20-15(19-13)16(2,3)4/h6-10H,1-5H3,(H,18,19,20)
• InChIKey: ULPGKQGVGNVTNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.878003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4970264
• LogD (pH = 7.4): 3.4971113
• Log P: 3.4971123
• 摩尔折射率: 98.1624 cm^3
• 极化性: 32.516136 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.59
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4