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

• ChemBase编号: 827509
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1NCCn1c(ncc1)CC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCc1nccn1CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-3-18-21-9-11-25(18)12-10-22-19-14-17(16-7-5-4-6-8-16)23-20-13-15(2)24-26(19)20/h4-9,11,13-14,22H,3,10,12H2,1-2H3
• InChIKey: GDCOVPZWMOIFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1167095
• LogD (pH = 7.4): 2.9150848
• Log P: 3.1100152
• 摩尔折射率: 113.5845 cm^3
• 极化性: 39.869205 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.4
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6