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

• ChemBase编号: 689036
• 分子式: C15H16F3N7
• 平均质量: 351.3296496
• 单一同位素质量: 351.14192821
• SMILES: c12c(c(nc(n1)C)NCCc1nc(C(F)(F)F)cc(n1)C)cnn2C
• Canonical SMILES: Cc1nc(CCNc2nc(C)nc3c2cnn3C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N7/c1-8-6-11(15(16,17)18)24-12(21-8)4-5-19-13-10-7-20-25(3)14(10)23-9(2)22-13/h6-7H,4-5H2,1-3H3,(H,19,22,23)
• InChIKey: AQGAEIHJDNTMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.110188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4566815
• LogD (pH = 7.4): 2.457266
• Log P: 2.4572735
• 摩尔折射率: 98.7179 cm^3
• 极化性: 31.212015 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5