N-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 598270
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(c1cc(nc2n1ncc2)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C17H20FN5/c1-21(2)10-11-22(3)17-12-15(13-4-6-14(18)7-5-13)20-16-8-9-19-23(16)17/h4-9,12H,10-11H2,1-3H3
• InChIKey: ASLZRBQUXQEBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08000645
• LogD (pH = 7.4): 1.5729008
• Log P: 3.0447297
• 摩尔折射率: 100.4552 cm^3
• 极化性: 34.853832 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.19
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5