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

• ChemBase编号: 707176
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(c(nc(n1)CC)NC(c1occc1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccco2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H19N5O/c1-3-16-21-18(14-12-20-24(2)19(14)22-16)23-17(15-10-7-11-25-15)13-8-5-4-6-9-13/h4-12,17H,3H2,1-2H3,(H,21,22,23)
• InChIKey: VYHCTAZVGCFORX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.562115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6264794
• LogD (pH = 7.4): 3.7448528
• Log P: 3.7465935
• 摩尔折射率: 108.9509 cm^3
• 极化性: 36.58015 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 3.02
• LOG S: -4.21
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5