2-{1-[(4-ethylphenyl)methyl]-5-{imidazo[1,2-a]pyrimidin-2-yl}-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 472032
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2n(nc(n2)CC(=O)N)Cc2ccc(cc2)CC)nc2n(c1)cccn2
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1c1cn2c(n1)nccc2)CC(=O)N
• InChI: InChI=1S/C19H19N7O/c1-2-13-4-6-14(7-5-13)11-26-18(23-17(24-26)10-16(20)27)15-12-25-9-3-8-21-19(25)22-15/h3-9,12H,2,10-11H2,1H3,(H2,20,27)
• InChIKey: HACJQPRJXYUXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethylphenyl)methyl]-5-{imidazo[1,2-a]pyrimidin-2-yl}-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-ethylphenyl)methyl]-5-{imidazo[1,2-a]pyrimidin-2-yl}-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(4-ethylbenzyl)-5-imidazo[1,2-a]pyrimidin-2-yl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.68126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3864796
• LogD (pH = 7.4): 2.3865726
• Log P: 2.3865738
• 摩尔折射率: 124.6422 cm^3
• 极化性: 38.468624 Å^3
• 极化表面积: 103.99 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 6