N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 690829
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(cc1N(Cc1ncc(cc1)CC)C)C)cc(n2)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C17H21N5/c1-5-14-6-7-15(18-10-14)11-21(4)17-9-12(2)19-16-8-13(3)20-22(16)17/h6-10H,5,11H2,1-4H3
• InChIKey: ICSGWBZWOUYVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6099129
• LogD (pH = 7.4): 2.6586502
• Log P: 2.6593106
• 摩尔折射率: 98.2142 cm^3
• 极化性: 33.0272 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.82
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4