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

• ChemBase编号: 449707
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c12nc(nc(c1cnn2C)NCc1occc1)c1ncccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccco1)c1ccccn1
• InChI: InChI=1S/C16H14N6O/c1-22-16-12(10-19-22)14(18-9-11-5-4-8-23-11)20-15(21-16)13-6-2-3-7-17-13/h2-8,10H,9H2,1H3,(H,18,20,21)
• InChIKey: LKZDOSVOWJEJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2-furylmethyl)-1-methyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.063715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3077073
• LogD (pH = 7.4): 2.3077571
• Log P: 2.3077579
• 摩尔折射率: 108.299 cm^3
• 极化性: 32.774494 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.12
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4