2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 491933
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H22N6O/c1-13-8-5-6-9-18(13)27-16(4)17(12-23-27)14(2)24-20(28)19-15(3)25-21-22-10-7-11-26(19)21/h5-12,14H,1-4H3,(H,24,28)
• InChIKey: FKDRKYVTWBIVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.785943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8726605
• LogD (pH = 7.4): 1.8728298
• Log P: 1.872832
• 摩尔折射率: 110.8177 cm^3
• 极化性: 40.888622 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.42
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4