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

• ChemBase编号: 491218
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(nc(nc1N(Cc1cocc1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1cocc1
• InChI: InChI=1S/C17H16N6O/c1-22(10-12-5-7-24-11-12)16-14-9-19-23(2)17(14)21-15(20-16)13-4-3-6-18-8-13/h3-9,11H,10H2,1-2H3
• InChIKey: RQHFABIFYZCWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6717026
• LogD (pH = 7.4): 2.6905632
• Log P: 2.6908085
• 摩尔折射率: 113.0283 cm^3
• 极化性: 34.607162 Å^3
• 极化表面积: 72.87 Å^2