N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 518071
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-4-25-13-21-11-17(25)12-22-19-10-18(16-8-6-5-7-9-16)23-20-14(2)15(3)24-26(19)20/h5-11,13,22H,4,12H2,1-3H3
• InChIKey: UXDWNDDIKMKTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,3-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: 1
• LogD (pH = 5.5): 2.522905
• LogD (pH = 7.4): 2.9665453
• Log P: 2.9993973
• 摩尔折射率: 114.7078 cm^3
• 极化性: 39.8629 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 3.04
• LOG S: -4.32
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5