{imidazo[1,2-a]pyrimidin-2-ylmethyl}({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 465826
• 分子式: C24H22N6O
• 平均质量: 410.47108
• 单一同位素质量: 410.18550935
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1nc2n(c1)cccn2)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1cn2c(n1)nccc2)c1ccccc1
• InChI: InChI=1S/C24H22N6O/c1-31-22-10-5-7-18(13-22)23-19(16-30(28-23)21-8-3-2-4-9-21)14-25-15-20-17-29-12-6-11-26-24(29)27-20/h2-13,16-17,25H,14-15H2,1H3
• InChIKey: SULFUVIXADZQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyrimidin-2-ylmethyl}({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {imidazo[1,2-a]pyrimidin-2-ylmethyl}({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amine
• 别名: (imidazo[1,2-a]pyrimidin-2-ylmethyl){[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83510923
• LogD (pH = 7.4): 2.5531666
• Log P: 3.1328118
• 摩尔折射率: 121.7171 cm^3
• 极化性: 47.7995 Å^3
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.26
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 6