N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 744615
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1N(Cc1n(ccn1)CC)C)c1ccccc1)cc(n2)C
• Canonical SMILES: CCn1ccnc1CN(c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C20H22N6/c1-4-25-11-10-21-19(25)14-24(3)20-13-17(16-8-6-5-7-9-16)22-18-12-15(2)23-26(18)20/h5-13H,4,14H2,1-3H3
• InChIKey: WOXGKUSNVHOAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[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): 2.7390268
• LogD (pH = 7.4): 3.2576923
• Log P: 3.274407
• 摩尔折射率: 113.3509 cm^3
• 极化性: 39.946064 Å^3
• 极化表面积: 51.25 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: 3.09
• LOG S: -4.37
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5