1,3-dimethyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 765038
• 分子式: C16H20F3N7
• 平均质量: 367.3721096
• 单一同位素质量: 367.17322834
• SMILES: c1(n(nc(c1)C)CC(CNc1c2c(n(nc2C)C)ncn1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H20F3N7/c1-9(7-26-12(16(17,18)19)5-10(2)23-26)6-20-14-13-11(3)24-25(4)15(13)22-8-21-14/h5,8-9H,6-7H2,1-4H3,(H,20,21,22)
• InChIKey: BHZFHDUWPWHLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.901615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88901746
• LogD (pH = 7.4): 1.7244725
• Log P: 1.7606252
• 摩尔折射率: 115.7217 cm^3
• 极化性: 33.453136 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6