1-methyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 650154
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c12c(c(nc(n1)CCC)NCc1c(C(F)(F)F)oc(c1)C)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cc(oc2C(F)(F)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18F3N5O/c1-4-5-12-22-14(11-8-21-24(3)15(11)23-12)20-7-10-6-9(2)25-13(10)16(17,18)19/h6,8H,4-5,7H2,1-3H3,(H,20,22,23)
• InChIKey: BIVLYPORWOXKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.589844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2809403
• LogD (pH = 7.4): 3.413152
• Log P: 3.4151301
• 摩尔折射率: 100.3925 cm^3
• 极化性: 31.764137 Å^3
• 极化表面积: 68.77 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: 3.5
• LOG S: -5.35
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5