methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 668129
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12c(cnn1cc(cn2)CN(CCn1c(ncc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H22N6/c1-16-21-8-9-25(16)11-10-24(2)14-17-12-22-20-19(13-23-26(20)15-17)18-6-4-3-5-7-18/h3-9,12-13,15H,10-11,14H2,1-2H3
• InChIKey: UNWLLELDNXXLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6096159
• LogD (pH = 7.4): 1.5972406
• Log P: 2.2715864
• 摩尔折射率: 113.8337 cm^3
• 极化性: 40.350708 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.68
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6