1,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 558619
• 分子式: C14H14F3N7
• 平均质量: 337.3030696
• 单一同位素质量: 337.12627814
• SMILES: c12c(c(nc(n1)C)NCc1nc(C(F)(F)F)cc(n1)C)cnn2C
• Canonical SMILES: Cc1nc(CNc2nc(C)nc3c2cnn3C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N7/c1-7-4-10(14(15,16)17)23-11(20-7)6-18-12-9-5-19-24(3)13(9)22-8(2)21-12/h4-5H,6H2,1-3H3,(H,18,21,22)
• InChIKey: NXGCLVKEUZHGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.777631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.076352
• LogD (pH = 7.4): 2.2634945
• Log P: 2.266493
• 摩尔折射率: 94.0185 cm^3
• 极化性: 29.469631 Å^3
• 极化表面积: 81.41 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: 1.17
• LOG S: -3.18
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4