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

• ChemBase编号: 653566
• 分子式: C25H24N6
• 平均质量: 408.49826
• 单一同位素质量: 408.2062448
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1nc2n(c1)cccn2)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCc1cn2c(n1)nccc2)c1ccc(cc1)C
• InChI: InChI=1S/C25H24N6/c1-18-7-9-23(10-8-18)31-16-21(24(29-31)20-6-3-5-19(2)13-20)14-26-15-22-17-30-12-4-11-27-25(30)28-22/h3-13,16-17,26H,14-15H2,1-2H3
• InChIKey: XJAJGJWBMKUHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0193946
• LogD (pH = 7.4): 3.7374911
• Log P: 4.3173256
• 摩尔折射率: 125.3363 cm^3
• 极化性: 48.848118 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.54
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6