2,6-dimethyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 379852
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-11-14(17(23)19-12(2)18-11)10-16-20-15(21-22-16)9-8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19,23)(H,20,21,22)
• InChIKey: WXUIZRWUIRQWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.057163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2110226
• LogD (pH = 7.4): 2.1278157
• Log P: 2.212278
• 摩尔折射率: 90.4561 cm^3
• 极化性: 33.232327 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.75
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5