6-tert-butyl-N-(furan-3-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 832522
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(nc(nc1N(Cc1cocc1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)Cc1cocc1
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)15-18-13(12-8-17-21(5)14(12)19-15)20(4)9-11-6-7-22-10-11/h6-8,10H,9H2,1-5H3
• InChIKey: ZEVAHEKUBLBONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-(furan-3-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-(furan-3-ylmethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-(3-furylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8056083
• LogD (pH = 7.4): 3.8560984
• Log P: 3.8567817
• 摩尔折射率: 98.1009 cm^3
• 极化性: 32.515522 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.12
• LOG S: -3.19
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4