5-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 576262
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-11-9-21(16(23)18-15(11)22)10-14-17-13(19-20-14)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,17,19,20)(H,18,22,23)
• InChIKey: JCOLZMBFPNTBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.30223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2955356
• LogD (pH = 7.4): 2.2468479
• Log P: 2.2966547
• 摩尔折射率: 85.9715 cm^3
• 极化性: 31.898378 Å^3
• 极化表面积: 90.98 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: 0.86
• LOG S: -2.21
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5